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IFLAB-ZINC04517767

 MMsINC code: MMs02057254
Type: Neutral
Formula: C18H17N3O4S2
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1ccccc1S(=O)(=O)C
InChI:   InChI=1/C18H17N3O4S2/c1-11(22)21-8-7-12-14(9-19)18(26-15(12)10-21)20-17(23)13-5-3-4-6-16(13)27(2,24)25/h3-6H,7-8,10H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=109.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.483 g/mol  logS: -4.19579  SlogP: 2.44655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323974  Sterimol/B1: 2.35632  Sterimol/B2: 3.15491  Sterimol/B3: 4.47607
  Sterimol/B4: 8.27631  Sterimol/L: 17.4023 
 
 Surface and Volume Properties
  Accessible surface: 613.546  Positive charged surface: 331.495  Negative charged surface: 282.051  Volume: 344.5
  Hydrophobic surface: 430.831  Hydrophilic surface: 182.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.