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PUBCHEM-ZINC06358070

 MMsINC code: MMs03684429
Type: Neutral
Formula: C21H33N3OS
SMILES:   s1cc(nc1C(N)CC(C)C)C(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H33N3OS/c1-12(2)4-17(22)20-24-18(11-26-20)19(25)23-13(3)21-8-14-5-15(9-21)7-16(6-14)10-21/h11-17H,4-10,22H2,1-3H3,(H,23,25)/t13-,14-,15+,16-,17-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=75.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.581 g/mol  logS: -5.65465  SlogP: 4.6192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835331  Sterimol/B1: 2.75064  Sterimol/B2: 3.00669  Sterimol/B3: 4.66526
  Sterimol/B4: 7.99529  Sterimol/L: 16.1845 
 
 Surface and Volume Properties
  Accessible surface: 648.272  Positive charged surface: 448.837  Negative charged surface: 199.435  Volume: 379.625
  Hydrophobic surface: 504.935  Hydrophilic surface: 143.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.