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IFLAB-ZINC05298773

 MMsINC code: MMs02089217
Type: Neutral
Formula: C16H15N3O3S2
SMILES:   s1cccc1S(=O)(=O)N1CCCC1C(=O)Nc1ccccc1C#N
InChI:   InChI=1/C16H15N3O3S2/c17-11-12-5-1-2-6-13(12)18-16(20)14-7-3-9-19(14)24(21,22)15-8-4-10-23-15/h1-2,4-6,8,10,14H,3,7,9H2,(H,18,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=84.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -4.16319  SlogP: 2.41158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143491  Sterimol/B1: 3.41054  Sterimol/B2: 4.15265  Sterimol/B3: 5.91553
  Sterimol/B4: 6.21216  Sterimol/L: 16.186 
 
 Surface and Volume Properties
  Accessible surface: 577.13  Positive charged surface: 291.353  Negative charged surface: 285.778  Volume: 312.375
  Hydrophobic surface: 441.121  Hydrophilic surface: 136.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.