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ANALYTICONDISCOVERY-ZINC03842148

 MMsINC code: MMs00028918
Type: Neutral
Formula: C19H22N4O4S
SMILES:   s1cccc1C(=O)N1CCNCC1C(=O)NC(Cc1cccnc1)C(OC)=O
InChI:   InChI=1/C19H22N4O4S/c1-27-19(26)14(10-13-4-2-6-20-11-13)22-17(24)15-12-21-7-8-23(15)18(25)16-5-3-9-28-16/h2-6,9,11,14-15,21H,7-8,10,12H2,1H3,(H,22,24)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.475 g/mol  logS: -2.29944  SlogP: 0.45757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597207  Sterimol/B1: 2.29311  Sterimol/B2: 2.83624  Sterimol/B3: 3.96218
  Sterimol/B4: 10.8739  Sterimol/L: 16.6077 
 
 Surface and Volume Properties
  Accessible surface: 641.696  Positive charged surface: 448.603  Negative charged surface: 193.093  Volume: 367
  Hydrophobic surface: 541.583  Hydrophilic surface: 100.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.