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CHEMBRIDGE-ZINC01067807

 MMsINC code: MMs00657435
Type: Neutral
Formula: C19H21ClN4O3S
SMILES:   Clc1cc(NC(=S)NC(=O)c2occc2)c(N2CCN(CC2)C(=O)CC)cc1
InChI:   InChI=1/C19H21ClN4O3S/c1-2-17(25)24-9-7-23(8-10-24)15-6-5-13(20)12-14(15)21-19(28)22-18(26)16-4-3-11-27-16/h3-6,11-12H,2,7-10H2,1H3,(H2,21,22,26,28)

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Potential Energy
Epot(MMFF94)=180.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.921 g/mol  logS: -5.65618  SlogP: 3.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070079  Sterimol/B1: 2.81826  Sterimol/B2: 2.93164  Sterimol/B3: 4.61513
  Sterimol/B4: 11.1898  Sterimol/L: 17.7119 
 
 Surface and Volume Properties
  Accessible surface: 671.915  Positive charged surface: 383.518  Negative charged surface: 288.397  Volume: 374.5
  Hydrophobic surface: 498.524  Hydrophilic surface: 173.391
 
 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.