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ENAMINE-ZINC04924929

 MMsINC code: MMs01564960
Type: Neutral
Formula: C14H13N3O5S
SMILES:   S1\C(=N/c2cc([N+](=O)[O-])ccc2)\N(CC=C)C(=O)C1CC(O)=O
InChI:   InChI=1/C14H13N3O5S/c1-2-6-16-13(20)11(8-12(18)19)23-14(16)15-9-4-3-5-10(7-9)17(21)22/h2-5,7,11H,1,6,8H2,(H,18,19)/b15-14-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=37.3652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.34 g/mol  logS: -4.32396  SlogP: 2.187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129832  Sterimol/B1: 2.14802  Sterimol/B2: 3.37667  Sterimol/B3: 4.74239
  Sterimol/B4: 10.7638  Sterimol/L: 13.7681 
 
 Surface and Volume Properties
  Accessible surface: 547.09  Positive charged surface: 272.977  Negative charged surface: 274.113  Volume: 281.625
  Hydrophobic surface: 266.338  Hydrophilic surface: 280.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01564961
ENAMINE-ZINC04924929