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IFLAB-ZINC04341670

 MMsINC code: MMs02045183
Type: Neutral
Formula: C16H15ClN4O2S
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SC(C(OCC)=O)C)cc1
InChI:   InChI=1/C16H15ClN4O2S/c1-3-23-16(22)10(2)24-15-13-8-20-21(14(13)18-9-19-15)12-6-4-11(17)5-7-12/h4-10H,3H2,1-2H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.841 g/mol  logS: -6.18237  SlogP: 3.5126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232061  Sterimol/B1: 2.54474  Sterimol/B2: 4.08873  Sterimol/B3: 4.53876
  Sterimol/B4: 4.559  Sterimol/L: 21.1198 
 
 Surface and Volume Properties
  Accessible surface: 617.269  Positive charged surface: 354.029  Negative charged surface: 257.67  Volume: 318.25
  Hydrophobic surface: 457.502  Hydrophilic surface: 159.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.