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IFLAB-ZINC04941802

 MMsINC code: MMs02068956
Type: Neutral
Formula: C19H21ClN4O2S
SMILES:   Clc1cc(-n2nc3c(CSC3)c2NC(=O)C(=O)NC2CCCCC2)ccc1
InChI:   InChI=1/C19H21ClN4O2S/c20-12-5-4-8-14(9-12)24-17(15-10-27-11-16(15)23-24)22-19(26)18(25)21-13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-11H2,(H,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=117.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.922 g/mol  logS: -5.6709  SlogP: 4.1927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438134  Sterimol/B1: 2.42366  Sterimol/B2: 3.36776  Sterimol/B3: 4.99027
  Sterimol/B4: 10.004  Sterimol/L: 16.1158 
 
 Surface and Volume Properties
  Accessible surface: 659.463  Positive charged surface: 380.988  Negative charged surface: 278.475  Volume: 363.125
  Hydrophobic surface: 513.318  Hydrophilic surface: 146.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.