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CHEMDIV-ZINC06798830

 MMsINC code: MMs01027195
Type: Neutral
Formula: C21H23ClN2O2S
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCCOCC)cc(cc3)C)cc1
InChI:   InChI=1/C21H23ClN2O2S/c1-3-26-12-4-11-23-21(25)19-20(27-16-8-6-15(22)7-9-16)17-10-5-14(2)13-18(17)24-19/h5-10,13,24H,3-4,11-12H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=52.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.946 g/mol  logS: -6.69892  SlogP: 5.43732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541214  Sterimol/B1: 4.15085  Sterimol/B2: 4.9777  Sterimol/B3: 5.49054
  Sterimol/B4: 8.5993  Sterimol/L: 18.8495 
 
 Surface and Volume Properties
  Accessible surface: 711.342  Positive charged surface: 419.363  Negative charged surface: 288.909  Volume: 381
  Hydrophobic surface: 628.696  Hydrophilic surface: 82.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.