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CHEMDIV-ZINC06798784

 MMsINC code: MMs01027143
Type: Neutral
Formula: C21H22ClN3OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)N2CCN(CC2)CC)cccc3)cc1
InChI:   InChI=1/C21H22ClN3OS/c1-2-24-11-13-25(14-12-24)21(26)19-20(17-5-3-4-6-18(17)23-19)27-16-9-7-15(22)8-10-16/h3-10,23H,2,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.946 g/mol  logS: -5.82133  SlogP: 4.7502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118395  Sterimol/B1: 2.52208  Sterimol/B2: 5.20103  Sterimol/B3: 6.12735
  Sterimol/B4: 6.65773  Sterimol/L: 16.9545 
 
 Surface and Volume Properties
  Accessible surface: 656.362  Positive charged surface: 387.382  Negative charged surface: 266.829  Volume: 374.625
  Hydrophobic surface: 586.408  Hydrophilic surface: 69.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs01027144
CHEMDIV-ZINC06798784