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CHEMBLOCK-ZINC04625020

 MMsINC code: MMs00564725
Type: Neutral
Formula: C11H10ClN3OS
SMILES:   Clc1ccc(cc1)CC1=NNC(SC)=NC1=O
InChI:   InChI=1/C11H10ClN3OS/c1-17-11-13-10(16)9(14-15-11)6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.74 g/mol  logS: -4.54357  SlogP: 2.08727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864412  Sterimol/B1: 3.46203  Sterimol/B2: 3.61811  Sterimol/B3: 3.61817
  Sterimol/B4: 4.80075  Sterimol/L: 15.6496 
 
 Surface and Volume Properties
  Accessible surface: 468.618  Positive charged surface: 226.267  Negative charged surface: 242.351  Volume: 230.875
  Hydrophobic surface: 319.602  Hydrophilic surface: 149.016
 
 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.