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ANALYTICONDISCOVERY-ZINC04277973

 MMsINC code: MMs00035487
Type: Neutral
Formula: C21H23N5O3S
SMILES:   s1cccc1C(=O)N1CCNCC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
InChI:   InChI=1/C21H23N5O3S/c22-19(27)16(10-13-11-24-15-5-2-1-4-14(13)15)25-20(28)17-12-23-7-8-26(17)21(29)18-6-3-9-30-18/h1-6,9,11,16-17,23-24H,7-8,10,12H2,(H2,22,27)(H,25,28)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.513 g/mol  logS: -3.71787  SlogP: 0.85617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142067  Sterimol/B1: 2.39112  Sterimol/B2: 4.78331  Sterimol/B3: 5.64779
  Sterimol/B4: 8.27906  Sterimol/L: 13.8856 
 
 Surface and Volume Properties
  Accessible surface: 636.463  Positive charged surface: 395.203  Negative charged surface: 237.994  Volume: 386.25
  Hydrophobic surface: 449.727  Hydrophilic surface: 186.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.