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ENAMINE-ZINC06851441

 MMsINC code: MMs01706356
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S(C(C(=O)N(C)C)c1ccccc1)c1oc(nn1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H25N3O2S/c1-22(2,3)17-13-11-16(12-14-17)19-23-24-21(27-19)28-18(20(26)25(4)5)15-9-7-6-8-10-15/h6-14,18H,1-5H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=108.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -8.82911  SlogP: 5.0512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415195  Sterimol/B1: 2.8765  Sterimol/B2: 4.39679  Sterimol/B3: 4.64769
  Sterimol/B4: 5.13911  Sterimol/L: 20.0331 
 
 Surface and Volume Properties
  Accessible surface: 686.409  Positive charged surface: 429.774  Negative charged surface: 256.634  Volume: 388.75
  Hydrophobic surface: 533.303  Hydrophilic surface: 153.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.