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CHEMBRIDGE-ZINC03002642

 MMsINC code: MMs00750816
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-/m1/s1

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Potential Energy
Epot(MMFF94)=71.2844 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: 0.0321378  Sterimol/B1: 2.13114  Sterimol/B2: 2.59362  Sterimol/B3: 4.18719
  Sterimol/B4: 11.0884  Sterimol/L: 18.3162 
 
 Surface and Volume Properties
  Accessible surface: 666.383  Positive charged surface: 438.739  Negative charged surface: 227.644  Volume: 365.5
  Hydrophobic surface: 555.802  Hydrophilic surface: 110.581
 
 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.