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OTAVA-ZINC05374000

 MMsINC code: MMs02594160
Type: Ionized
Formula: C13H10N2O5S2-2
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)/p-2/b9-4+/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.364 g/mol  logS: -2.96968  SlogP: -1.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987514  Sterimol/B1: 3.67575  Sterimol/B2: 3.98903  Sterimol/B3: 4.76312
  Sterimol/B4: 4.77624  Sterimol/L: 14.6612 
 
 Surface and Volume Properties
  Accessible surface: 524.824  Positive charged surface: 222.445  Negative charged surface: 302.379  Volume: 275.5
  Hydrophobic surface: 213.219  Hydrophilic surface: 311.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02594159
OTAVA-ZINC05374000