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COMGENEX-ZINC04798635

 MMsINC code: MMs01162702
Type: Neutral
Formula: C18H21N3O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)cc(cc2)C)C(=O)NC(C(C)C)C
InChI:   InChI=1/C18H21N3O2S2/c1-10(2)12(4)19-17(22)14-8-24-16(20-14)9-25-18-21-13-7-11(3)5-6-15(13)23-18/h5-8,10,12H,9H2,1-4H3,(H,19,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=50.8136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.517 g/mol  logS: -5.93831  SlogP: 4.92572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379541  Sterimol/B1: 3.13782  Sterimol/B2: 3.36489  Sterimol/B3: 4.59656
  Sterimol/B4: 7.76944  Sterimol/L: 19.9007 
 
 Surface and Volume Properties
  Accessible surface: 667.746  Positive charged surface: 376.202  Negative charged surface: 291.544  Volume: 350.125
  Hydrophobic surface: 481.155  Hydrophilic surface: 186.591
 
 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.