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IFLAB-ZINC05145049

 MMsINC code: MMs02071297
Type: Neutral
Formula: C18H17N3O6S
SMILES:   s1c(C)c(C)c(C(=O)NC(OC)=O)c1NC(=O)\C=C\c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C18H17N3O6S/c1-10-11(2)28-17(15(10)16(23)20-18(24)27-3)19-14(22)9-6-12-4-7-13(8-5-12)21(25)26/h4-9H,1-3H3,(H,19,22)(H,20,23,24)/b9-6+

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Potential Energy
Epot(MMFF94)=84.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.415 g/mol  logS: -5.70005  SlogP: 3.42124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173622  Sterimol/B1: 3.18874  Sterimol/B2: 3.36736  Sterimol/B3: 5.25262
  Sterimol/B4: 8.48503  Sterimol/L: 18.6427 
 
 Surface and Volume Properties
  Accessible surface: 671.696  Positive charged surface: 345.962  Negative charged surface: 325.734  Volume: 349.625
  Hydrophobic surface: 465.104  Hydrophilic surface: 206.592
 
 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.