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CHEMBLOCK-ZINC04717692

 MMsINC code: MMs00572664
Type: Neutral
Formula: C15H15N3O5S2
SMILES:   s1cccc1C(=O)Nc1cc(S(=O)(=O)NC2CC2)cc([N+](=O)[O-])c1C
InChI:   InChI=1/C15H15N3O5S2/c1-9-12(16-15(19)14-3-2-6-24-14)7-11(8-13(9)18(20)21)25(22,23)17-10-4-5-10/h2-3,6-8,10,17H,4-5H2,1H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=68.6685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.433 g/mol  logS: -4.5026  SlogP: 2.65772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842309  Sterimol/B1: 3.35535  Sterimol/B2: 3.39377  Sterimol/B3: 5.07291
  Sterimol/B4: 7.84987  Sterimol/L: 16.5323 
 
 Surface and Volume Properties
  Accessible surface: 592.337  Positive charged surface: 259.535  Negative charged surface: 332.802  Volume: 315.125
  Hydrophobic surface: 367.767  Hydrophilic surface: 224.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.