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OTAVA-ZINC05374058

 MMsINC code: MMs02594198
Type: Ionized
Formula: C16H10NO3S3-
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(c2cc(C(=O)[O-])c(cc2)C)C1=S
InChI:   InChI=1/C16H11NO3S3/c1-9-4-5-10(7-12(9)15(19)20)17-14(18)13(23-16(17)21)8-11-3-2-6-22-11/h2-8H,1H3,(H,19,20)/p-1/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -6.57225  SlogP: 2.82582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391936  Sterimol/B1: 2.68509  Sterimol/B2: 3.84231  Sterimol/B3: 4.06537
  Sterimol/B4: 7.4107  Sterimol/L: 15.1873 
 
 Surface and Volume Properties
  Accessible surface: 554.473  Positive charged surface: 196.641  Negative charged surface: 357.833  Volume: 303.375
  Hydrophobic surface: 343.763  Hydrophilic surface: 210.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02594197
OTAVA-ZINC05374058