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ENAMINE-ZINC05210570

 MMsINC code: MMs01597133
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S(C(C(=O)NC1CCCc2c1cccc2)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O2S/c1-14-10-12-17(13-11-14)21-24-25-22(27-21)28-15(2)20(26)23-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-13,15,19H,5,7,9H2,1-2H3,(H,23,26)/t15-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=83.5432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -8.61751  SlogP: 4.81489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024625  Sterimol/B1: 2.99535  Sterimol/B2: 3.98638  Sterimol/B3: 5.13413
  Sterimol/B4: 5.30587  Sterimol/L: 21.3066 
 
 Surface and Volume Properties
  Accessible surface: 679.829  Positive charged surface: 387.972  Negative charged surface: 291.856  Volume: 374.875
  Hydrophobic surface: 539.747  Hydrophilic surface: 140.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.