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ENAMINE-ZINC03321501

 MMsINC code: MMs01370416
Type: Neutral
Formula: C21H23N3OS2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=S)N2CC(CCC2)CO)cc1)C
InChI:   InChI=1/C21H23N3OS2/c1-14-4-9-18-19(11-14)27-20(23-18)16-5-7-17(8-6-16)22-21(26)24-10-2-3-15(12-24)13-25/h4-9,11,15,25H,2-3,10,12-13H2,1H3,(H,22,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=110.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.567 g/mol  logS: -7.04664  SlogP: 4.67282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227646  Sterimol/B1: 2.73462  Sterimol/B2: 4.08649  Sterimol/B3: 4.26993
  Sterimol/B4: 4.73023  Sterimol/L: 21.2686 
 
 Surface and Volume Properties
  Accessible surface: 677.369  Positive charged surface: 420.798  Negative charged surface: 256.571  Volume: 376.125
  Hydrophobic surface: 547.734  Hydrophilic surface: 129.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.