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ASINEX-ZINC04943266

 MMsINC code: MMs00407806
Type: Neutral
Formula: C16H15ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nc(on1)CSC=1NC(=O)C=C(N=1)C(C)C
InChI:   InChI=1/C16H15ClN4O2S/c1-9(2)12-7-13(22)19-16(18-12)24-8-14-20-15(21-23-14)10-3-5-11(17)6-4-10/h3-7,9H,8H2,1-2H3,(H,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.841 g/mol  logS: -6.72518  SlogP: 3.9153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668828  Sterimol/B1: 2.69367  Sterimol/B2: 2.77028  Sterimol/B3: 5.39341
  Sterimol/B4: 7.09642  Sterimol/L: 18.5928 
 
 Surface and Volume Properties
  Accessible surface: 610.103  Positive charged surface: 293.507  Negative charged surface: 316.597  Volume: 313.875
  Hydrophobic surface: 391.327  Hydrophilic surface: 218.776
 
 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.