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CHEMDIV-ZINC06798793

 MMsINC code: MMs01027154
Type: Neutral
Formula: C21H24ClN3OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCN(CC)CC)cccc3)cc1
InChI:   InChI=1/C21H24ClN3OS/c1-3-25(4-2)14-13-23-21(26)19-20(17-7-5-6-8-18(17)24-19)27-16-11-9-15(22)10-12-16/h5-12,24H,3-4,13-14H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=65.1237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.962 g/mol  logS: -6.10569  SlogP: 5.0441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058368  Sterimol/B1: 3.63358  Sterimol/B2: 4.03021  Sterimol/B3: 4.97329
  Sterimol/B4: 9.15642  Sterimol/L: 16.4499 
 
 Surface and Volume Properties
  Accessible surface: 690.856  Positive charged surface: 396.701  Negative charged surface: 291.841  Volume: 384.125
  Hydrophobic surface: 593.694  Hydrophilic surface: 97.162
 
 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


MMs01027155
CHEMDIV-ZINC06798793