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CHEMBRIDGE-ZINC02093002

 MMsINC code: MMs00702220
Type: Neutral
Formula: C21H22ClN3O2S
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C21H22ClN3O2S/c22-20-7-6-19(28-20)18-14-16(15-4-1-2-5-17(15)24-18)21(26)23-8-3-9-25-10-12-27-13-11-25/h1-2,4-7,14H,3,8-13H2,(H,23,26)

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Potential Energy
Epot(MMFF94)=90.6675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.945 g/mol  logS: -5.57397  SlogP: 4.0688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174124  Sterimol/B1: 2.56452  Sterimol/B2: 3.17376  Sterimol/B3: 3.17872
  Sterimol/B4: 12.4844  Sterimol/L: 18.239 
 
 Surface and Volume Properties
  Accessible surface: 698.266  Positive charged surface: 417.043  Negative charged surface: 275.687  Volume: 381.625
  Hydrophobic surface: 628.756  Hydrophilic surface: 69.51
 
 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


MMs00702221
CHEMBRIDGE-ZINC02093002