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CHEMDIV-ZINC06749531

 MMsINC code: MMs01012241
Type: Neutral
Formula: C19H17ClN4O2S
SMILES:   Clc1ccc(cc1)CNC(=O)CN1N=Cn2c(cc3sc(cc23)CC)C1=O
InChI:   InChI=1/C19H17ClN4O2S/c1-2-14-7-15-17(27-14)8-16-19(26)24(22-11-23(15)16)10-18(25)21-9-12-3-5-13(20)6-4-12/h3-8,11H,2,9-10H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.89 g/mol  logS: -5.21344  SlogP: 3.74857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323982  Sterimol/B1: 2.29807  Sterimol/B2: 2.6928  Sterimol/B3: 5.14177
  Sterimol/B4: 5.9146  Sterimol/L: 22.5971 
 
 Surface and Volume Properties
  Accessible surface: 673.844  Positive charged surface: 363.498  Negative charged surface: 310.346  Volume: 354
  Hydrophobic surface: 514.027  Hydrophilic surface: 159.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.