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PUBCHEM-ZINC03212913

 MMsINC code: MMs03008120
Type: Neutral
Formula: C25H26ClN3O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C25H26ClN3O3S/c1-4-28(5-2)33(31,32)24-15-17(11-13-21(24)26)25(30)27-18-12-14-23-20(16-18)19-9-7-8-10-22(19)29(23)6-3/h7-16H,4-6H2,1-3H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=75.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.02 g/mol  logS: -7.01494  SlogP: 6.017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530378  Sterimol/B1: 3.80826  Sterimol/B2: 4.79518  Sterimol/B3: 4.99714
  Sterimol/B4: 7.25705  Sterimol/L: 18.3032 
 
 Surface and Volume Properties
  Accessible surface: 744.76  Positive charged surface: 403.711  Negative charged surface: 329.873  Volume: 445
  Hydrophobic surface: 603.37  Hydrophilic surface: 141.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.