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ENAMINE-ZINC05263658

 MMsINC code: MMs01604827
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S(C(C(=O)NC1CC1)C)c1ncc(n1-c1ccccc1OC)-c1ccccc1
InChI:   InChI=1/C22H23N3O2S/c1-15(21(26)24-17-12-13-17)28-22-23-14-19(16-8-4-3-5-9-16)25(22)18-10-6-7-11-20(18)27-2/h3-11,14-15,17H,12-13H2,1-2H3,(H,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.82783  SlogP: 4.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096328  Sterimol/B1: 3.51689  Sterimol/B2: 3.55119  Sterimol/B3: 6.38237
  Sterimol/B4: 7.57673  Sterimol/L: 18.8264 
 
 Surface and Volume Properties
  Accessible surface: 678.158  Positive charged surface: 442.573  Negative charged surface: 235.585  Volume: 384.625
  Hydrophobic surface: 543.267  Hydrophilic surface: 134.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.