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PUBCHEM-ZINC06488998

 MMsINC code: MMs03763722
Type: Neutral
Formula: C17H18N3O4S2+
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)C(=O)c1[n+]2ccsc2[nH]c1C
InChI:   InChI=1/C17H17N3O4S2/c1-5-24-16(23)11-8(2)10(4)26-15(11)19-14(22)13(21)12-9(3)18-17-20(12)6-7-25-17/h6-7H,5H2,1-4H3,(H,19,22,23)/p+1

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Potential Energy
Epot(MMFF94)=120.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.48 g/mol  logS: -5.30503  SlogP: 2.79976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138269  Sterimol/B1: 2.39418  Sterimol/B2: 4.81533  Sterimol/B3: 5.27804
  Sterimol/B4: 10.2549  Sterimol/L: 15.672 
 
 Surface and Volume Properties
  Accessible surface: 659.407  Positive charged surface: 368.951  Negative charged surface: 290.456  Volume: 344.125
  Hydrophobic surface: 505.845  Hydrophilic surface: 153.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.