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OTAVA-ZINC05374003

 MMsINC code: MMs02594161
Type: Neutral
Formula: C13H12N2O5S2
SMILES:   S1\C(=C\c2ccn(c2)C)\C(=O)N(C(CC(O)=O)C(O)=O)C1=S
InChI:   InChI=1/C13H12N2O5S2/c1-14-3-2-7(6-14)4-9-11(18)15(13(21)22-9)8(12(19)20)5-10(16)17/h2-4,6,8H,5H2,1H3,(H,16,17)(H,19,20)/b9-4+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=61.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.38 g/mol  logS: -2.44878  SlogP: 1.5134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15426  Sterimol/B1: 2.65836  Sterimol/B2: 4.65534  Sterimol/B3: 4.97348
  Sterimol/B4: 6.10732  Sterimol/L: 14.0834 
 
 Surface and Volume Properties
  Accessible surface: 528.573  Positive charged surface: 276.53  Negative charged surface: 252.043  Volume: 278.375
  Hydrophobic surface: 220.924  Hydrophilic surface: 307.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02594162
OTAVA-ZINC05374003