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CHEMBLOCK-ZINC01440014

 MMsINC code: MMs00526205
Type: Neutral
Formula: C16H15ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nc(on1)CSC=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C16H15ClN4O2S/c1-2-3-12-8-13(22)19-16(18-12)24-9-14-20-15(21-23-14)10-4-6-11(17)7-5-10/h4-8H,2-3,9H2,1H3,(H,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.841 g/mol  logS: -7.03863  SlogP: 4.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477496  Sterimol/B1: 2.0735  Sterimol/B2: 3.9724  Sterimol/B3: 3.97481
  Sterimol/B4: 8.54236  Sterimol/L: 19.1966 
 
 Surface and Volume Properties
  Accessible surface: 625.703  Positive charged surface: 313.785  Negative charged surface: 311.919  Volume: 315.875
  Hydrophobic surface: 419.385  Hydrophilic surface: 206.318
 
 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.