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PUBCHEM-ZINC00386478

 MMsINC code: MMs02670213
Type: Neutral
Formula: C16H17ClN4OS
SMILES:   Clc1ccc(N2CCN(CC2)C(=O)CSc2ncccn2)cc1
InChI:   InChI=1/C16H17ClN4OS/c17-13-2-4-14(5-3-13)20-8-10-21(11-9-20)15(22)12-23-16-18-6-1-7-19-16/h1-7H,8-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.858 g/mol  logS: -4.58234  SlogP: 2.5709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04285  Sterimol/B1: 2.94902  Sterimol/B2: 3.08494  Sterimol/B3: 4.06391
  Sterimol/B4: 6.31589  Sterimol/L: 19.2053 
 
 Surface and Volume Properties
  Accessible surface: 582.696  Positive charged surface: 359.392  Negative charged surface: 223.304  Volume: 312.625
  Hydrophobic surface: 476.086  Hydrophilic surface: 106.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.