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ENAMINE-ZINC06111116

 MMsINC code: MMs01656561
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1c2N=CN(CC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C21H23N3O3S/c1-12-13(2)28-18-17(12)19(26)24(11-22-18)10-16(25)14-6-8-15(9-7-14)23-20(27)21(3,4)5/h6-9,11H,10H2,1-5H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=83.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.33462  SlogP: 4.34804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379287  Sterimol/B1: 2.21596  Sterimol/B2: 3.09523  Sterimol/B3: 4.46945
  Sterimol/B4: 6.63514  Sterimol/L: 21.1667 
 
 Surface and Volume Properties
  Accessible surface: 671.673  Positive charged surface: 390.431  Negative charged surface: 281.243  Volume: 373.625
  Hydrophobic surface: 503.468  Hydrophilic surface: 168.205
 
 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.