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ENAMINE-ZINC06561538

 MMsINC code: MMs01674925
Type: Neutral
Formula: C25H20N2OS
SMILES:   s1cccc1C(CNC(=O)c1cc2c(cc1)cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H20N2OS/c28-25(19-12-11-17-6-1-2-7-18(17)14-19)27-16-22(24-10-5-13-29-24)21-15-26-23-9-4-3-8-20(21)23/h1-15,22,26H,16H2,(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.514 g/mol  logS: -6.97729  SlogP: 5.9445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884642  Sterimol/B1: 3.52166  Sterimol/B2: 4.01344  Sterimol/B3: 4.7453
  Sterimol/B4: 6.84336  Sterimol/L: 19.357 
 
 Surface and Volume Properties
  Accessible surface: 674.346  Positive charged surface: 339.058  Negative charged surface: 319.827  Volume: 385.125
  Hydrophobic surface: 596.323  Hydrophilic surface: 78.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.