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OTAVA-ZINC05374257

 MMsINC code: MMs02594382
Type: Ionized
Formula: C17H16NO3S2-
SMILES:   S1\C(=C\C=C\c2ccccc2)\C(=O)N(C(CCC)C(=O)[O-])C1=S
InChI:   InChI=1/C17H17NO3S2/c1-2-7-13(16(20)21)18-15(19)14(23-17(18)22)11-6-10-12-8-4-3-5-9-12/h3-6,8-11,13H,2,7H2,1H3,(H,20,21)/p-1/b10-6+,14-11-/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -6.35771  SlogP: 2.3626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469734  Sterimol/B1: 2.4956  Sterimol/B2: 3.86324  Sterimol/B3: 4.53762
  Sterimol/B4: 7.50896  Sterimol/L: 17.5136 
 
 Surface and Volume Properties
  Accessible surface: 601.923  Positive charged surface: 272.052  Negative charged surface: 329.871  Volume: 319.625
  Hydrophobic surface: 383.17  Hydrophilic surface: 218.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02594381
OTAVA-ZINC05374257