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ENAMINE-ZINC03433648

 MMsINC code: MMs01439085
Type: Neutral
Formula: C18H19N3O3S3
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)\N=C/1\Sc2c(N\1C)cccc2
InChI:   InChI=1/C18H19N3O3S3/c1-20-14-5-2-3-6-15(14)26-18(20)19-17(22)13-8-10-21(11-9-13)27(23,24)16-7-4-12-25-16/h2-7,12-13H,8-11H2,1H3/b19-18+

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Potential Energy
Epot(MMFF94)=82.3716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.566 g/mol  logS: -4.57532  SlogP: 3.2735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841159  Sterimol/B1: 3.11808  Sterimol/B2: 3.39305  Sterimol/B3: 5.71736
  Sterimol/B4: 5.73082  Sterimol/L: 18.0225 
 
 Surface and Volume Properties
  Accessible surface: 608.352  Positive charged surface: 303.012  Negative charged surface: 305.34  Volume: 358.875
  Hydrophobic surface: 455.925  Hydrophilic surface: 152.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.