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ANALYTICONDISCOVERY-ZINC08299476

 MMsINC code: MMs00040909
Type: Neutral
Formula: C15H20N4O3S
SMILES:   s1cccc1C(=O)N1CCNCC1C(=O)NC1CCCNC1=O
InChI:   InChI=1/C15H20N4O3S/c20-13-10(3-1-5-17-13)18-14(21)11-9-16-6-7-19(11)15(22)12-4-2-8-23-12/h2,4,8,10-11,16H,1,3,5-7,9H2,(H,17,20)(H,18,21)/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.416 g/mol  logS: -2.04499  SlogP: -0.4431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455979  Sterimol/B1: 2.51436  Sterimol/B2: 3.20877  Sterimol/B3: 3.34789
  Sterimol/B4: 9.00559  Sterimol/L: 15.2091 
 
 Surface and Volume Properties
  Accessible surface: 541.316  Positive charged surface: 395.125  Negative charged surface: 146.191  Volume: 301
  Hydrophobic surface: 418.175  Hydrophilic surface: 123.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.