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CHEMBRIDGE-ZINC04008560

 MMsINC code: MMs00758735
Type: Neutral
Formula: C19H29N3O2S
SMILES:   S1CCN=C1NC(=O)C(NC(=O)C12CC3CC(C1)CC(C2)C3)C(C)C
InChI:   InChI=1/C19H29N3O2S/c1-11(2)15(16(23)22-18-20-3-4-25-18)21-17(24)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-15H,3-10H2,1-2H3,(H,21,24)(H,20,22,23)/t12-,13+,14-,15-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=70.0915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.526 g/mol  logS: -5.74306  SlogP: 2.5626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953365  Sterimol/B1: 2.31932  Sterimol/B2: 3.52383  Sterimol/B3: 5.48995
  Sterimol/B4: 7.13815  Sterimol/L: 16.7849 
 
 Surface and Volume Properties
  Accessible surface: 599.659  Positive charged surface: 449.855  Negative charged surface: 149.805  Volume: 349.5
  Hydrophobic surface: 449.756  Hydrophilic surface: 149.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.