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CHEMBRIDGE-ZINC00643954

 MMsINC code: MMs00637617
Type: Neutral
Formula: C24H29ClN2O3S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2CC(CCc2c1C(=O)N1CCOCC1)C(C)(C)C
InChI:   InChI=1/C24H29ClN2O3S/c1-24(2,3)16-6-9-18-19(14-16)31-22(20(18)23(29)27-10-12-30-13-11-27)26-21(28)15-4-7-17(25)8-5-15/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,26,28)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=130.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.026 g/mol  logS: -7.53548  SlogP: 5.27714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652231  Sterimol/B1: 4.2327  Sterimol/B2: 4.33905  Sterimol/B3: 6.00289
  Sterimol/B4: 6.30135  Sterimol/L: 19.7107 
 
 Surface and Volume Properties
  Accessible surface: 704.399  Positive charged surface: 421.728  Negative charged surface: 282.671  Volume: 429.125
  Hydrophobic surface: 583.186  Hydrophilic surface: 121.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.