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CHEMDIV-ZINC06781330

 MMsINC code: MMs01021726
Type: Neutral
Formula: C21H18ClN3O2S
SMILES:   Clc1cc(N2CCN(CC2)C(=O)c2noc-3c2CSc2c-3cccc2)ccc1
InChI:   InChI=1/C21H18ClN3O2S/c22-14-4-3-5-15(12-14)24-8-10-25(11-9-24)21(26)19-17-13-28-18-7-2-1-6-16(18)20(17)27-23-19/h1-7,12H,8-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.913 g/mol  logS: -6.36815  SlogP: 4.8295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435745  Sterimol/B1: 2.50434  Sterimol/B2: 4.38767  Sterimol/B3: 4.38883
  Sterimol/B4: 6.81455  Sterimol/L: 19.2183 
 
 Surface and Volume Properties
  Accessible surface: 638.935  Positive charged surface: 349.781  Negative charged surface: 289.154  Volume: 364
  Hydrophobic surface: 533.26  Hydrophilic surface: 105.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.