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ENAMINE-ZINC05794435

 MMsINC code: MMs01639510
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(C(C(=O)Nc1cc(ccc1)C(=O)C)C)c1oc(nn1)-c1cc(cc(c1)C)C
InChI:   InChI=1/C21H21N3O3S/c1-12-8-13(2)10-17(9-12)20-23-24-21(27-20)28-15(4)19(26)22-18-7-5-6-16(11-18)14(3)25/h5-11,15H,1-4H3,(H,22,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=100.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -8.5588  SlogP: 4.67534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135019  Sterimol/B1: 2.20182  Sterimol/B2: 3.52223  Sterimol/B3: 3.68552
  Sterimol/B4: 7.53941  Sterimol/L: 21.2223 
 
 Surface and Volume Properties
  Accessible surface: 693.173  Positive charged surface: 377.205  Negative charged surface: 315.968  Volume: 370.75
  Hydrophobic surface: 505.677  Hydrophilic surface: 187.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.