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OTAVA-ZINC05284595

 MMsINC code: MMs02591900
Type: Ionized
Formula: C16H15N2O5S2-
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(C(CC(C)C)C(=O)[O-])C1
=S
InChI:   InChI=1/C16H16N2O5S2/c1-9(2)6-12(15(20)21)17-14(19)13(25-16(17)24)8-10-4-3-5-11(7-10)18(22)23/h3-5,7-9,12H,6H2,1-2H3,(H,20,21)/p-1/b13-8-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=60.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -6.84389  SlogP: 1.9606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707686  Sterimol/B1: 3.00017  Sterimol/B2: 3.58249  Sterimol/B3: 5.09038
  Sterimol/B4: 6.90696  Sterimol/L: 16.4883 
 
 Surface and Volume Properties
  Accessible surface: 593.573  Positive charged surface: 249.161  Negative charged surface: 344.413  Volume: 324.5
  Hydrophobic surface: 288.541  Hydrophilic surface: 305.032
 
 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:


MMs02591899
OTAVA-ZINC05284595