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CHEMBRIDGE-ZINC03002641

 MMsINC code: MMs00750815
Type: Neutral
Formula: C21H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)NCCC)c1NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C21H26N2O2S/c1-4-11-22-20(25)18-16-10-7-14(3)12-17(16)26-21(18)23-19(24)15-8-5-13(2)6-9-15/h5-6,8-9,14H,4,7,10-12H2,1-3H3,(H,22,25)(H,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=71.2505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -6.07294  SlogP: 4.57336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349278  Sterimol/B1: 2.12041  Sterimol/B2: 2.57306  Sterimol/B3: 4.24664
  Sterimol/B4: 11.0818  Sterimol/L: 18.3153 
 
 Surface and Volume Properties
  Accessible surface: 666.533  Positive charged surface: 437.853  Negative charged surface: 228.68  Volume: 366
  Hydrophobic surface: 556.777  Hydrophilic surface: 109.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.