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ENAMINE-ZINC07061098

 MMsINC code: MMs01721685
Type: Neutral
Formula: C21H24N4O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)N(CC(=O)NC(C)C)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C21H24N4O3S/c1-13(2)23-17(26)9-24(4)18(27)10-25-12-22-20-19(21(25)28)16(11-29-20)15-7-5-14(3)6-8-15/h5-8,11-13H,9-10H2,1-4H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=74.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -5.74062  SlogP: 2.82212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082074  Sterimol/B1: 2.24546  Sterimol/B2: 4.34362  Sterimol/B3: 4.9569
  Sterimol/B4: 9.75709  Sterimol/L: 18.9411 
 
 Surface and Volume Properties
  Accessible surface: 704.803  Positive charged surface: 447.989  Negative charged surface: 256.813  Volume: 391.5
  Hydrophobic surface: 546.495  Hydrophilic surface: 158.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.