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IBS-ZINC05347359

 MMsINC code: MMs01942456
Type: Neutral
Formula: C16H16N2O5S2
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O
InChI:   InChI=1/C16H16N2O5S2/c19-14(17-12-6-7-25(22,23)10-12)9-18-15(20)13(24-16(18)21)8-11-4-2-1-3-5-11/h1-5,8,12H,6-7,9-10H2,(H,17,19)/b13-8-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=59.5735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.445 g/mol  logS: -3.61902  SlogP: 1.0262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529826  Sterimol/B1: 3.75019  Sterimol/B2: 4.14833  Sterimol/B3: 4.67778
  Sterimol/B4: 4.87688  Sterimol/L: 18.8536 
 
 Surface and Volume Properties
  Accessible surface: 602.464  Positive charged surface: 305.006  Negative charged surface: 297.457  Volume: 316.25
  Hydrophobic surface: 378.643  Hydrophilic surface: 223.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.