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CHEMBLOCK-ZINC04593594

 MMsINC code: MMs00560110
Type: Neutral
Formula: C19H15ClN4O2S
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C\1/C(N2N=C(SC2=NC/1=O)C(C)C)=N
InChI:   InChI=1/C19H15ClN4O2S/c1-10(2)18-23-24-16(21)14(17(25)22-19(24)27-18)9-13-7-8-15(26-13)11-3-5-12(20)6-4-11/h3-10,21H,1-2H3/b14-9-,21-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.874 g/mol  logS: -7.64633  SlogP: 4.87517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333697  Sterimol/B1: 2.16341  Sterimol/B2: 4.04629  Sterimol/B3: 4.97451
  Sterimol/B4: 7.11435  Sterimol/L: 18.8394 
 
 Surface and Volume Properties
  Accessible surface: 636.365  Positive charged surface: 303.493  Negative charged surface: 332.873  Volume: 348.25
  Hydrophobic surface: 436.098  Hydrophilic surface: 200.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.