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PUBCHEM-ZINC00989937

 MMsINC code: MMs02750987
Type: Neutral
Formula: C22H25N3OS
SMILES:   s1c2CC(CCc2c2c1NC(NC2=O)c1c2c([nH]c1)cccc2)C(C)(C)C
InChI:   InChI=1/C22H25N3OS/c1-22(2,3)12-8-9-14-17(10-12)27-21-18(14)20(26)24-19(25-21)15-11-23-16-7-5-4-6-13(15)16/h4-7,11-12,19,23,25H,8-10H2,1-3H3,(H,24,26)/t12-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -6.52954  SlogP: 5.32994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13086  Sterimol/B1: 3.08117  Sterimol/B2: 4.20305  Sterimol/B3: 4.94936
  Sterimol/B4: 6.93537  Sterimol/L: 16.021 
 
 Surface and Volume Properties
  Accessible surface: 610.071  Positive charged surface: 377.05  Negative charged surface: 229.445  Volume: 366.125
  Hydrophobic surface: 440.395  Hydrophilic surface: 169.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.