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ENAMINE-ZINC06947597

 MMsINC code: MMs01716384
Type: Neutral
Formula: C23H19N3OS
SMILES:   S(c1ncccc1C(=O)Nc1c2c(nccc2)ccc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H19N3OS/c1-15-10-11-17(14-16(15)2)28-23-19(7-5-13-25-23)22(27)26-21-9-3-8-20-18(21)6-4-12-24-20/h3-14H,1-2H3,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.491 g/mol  logS: -6.78963  SlogP: 5.65014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512494  Sterimol/B1: 3.4706  Sterimol/B2: 4.79379  Sterimol/B3: 4.79679
  Sterimol/B4: 6.38825  Sterimol/L: 19.488 
 
 Surface and Volume Properties
  Accessible surface: 659.492  Positive charged surface: 399.558  Negative charged surface: 254.744  Volume: 370.125
  Hydrophobic surface: 586.471  Hydrophilic surface: 73.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.