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COMGENEX-ZINC04156006

 MMsINC code: MMs01129490
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S(CC(=O)c1ccc(cc1)C)c1ncc(n1C(C)c1ccccc1)CO
InChI:   InChI=1/C21H22N2O2S/c1-15-8-10-18(11-9-15)20(25)14-26-21-22-12-19(13-24)23(21)16(2)17-6-4-3-5-7-17/h3-12,16,24H,13-14H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=104.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -6.09847  SlogP: 4.63002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554531  Sterimol/B1: 3.90641  Sterimol/B2: 4.43484  Sterimol/B3: 4.52559
  Sterimol/B4: 5.11269  Sterimol/L: 19.2596 
 
 Surface and Volume Properties
  Accessible surface: 644.076  Positive charged surface: 406.363  Negative charged surface: 237.713  Volume: 358.125
  Hydrophobic surface: 509.886  Hydrophilic surface: 134.19
 
 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.