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ENAMINE-ZINC06608234

 MMsINC code: MMs01685644
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1c2cc(NC(=O)C(NC(=O)c3ccc(OC)cc3)C(C)C)ccc2nc1C
InChI:   InChI=1/C21H23N3O3S/c1-12(2)19(24-20(25)14-5-8-16(27-4)9-6-14)21(26)23-15-7-10-17-18(11-15)28-13(3)22-17/h5-12,19H,1-4H3,(H,23,26)(H,24,25)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=110.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.98597  SlogP: 4.00642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269232  Sterimol/B1: 3.22846  Sterimol/B2: 3.34095  Sterimol/B3: 3.48748
  Sterimol/B4: 7.59348  Sterimol/L: 20.977 
 
 Surface and Volume Properties
  Accessible surface: 678.902  Positive charged surface: 416.611  Negative charged surface: 262.291  Volume: 375.125
  Hydrophobic surface: 556.07  Hydrophilic surface: 122.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.