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PUBCHEM-ZINC06083291

 MMsINC code: MMs03533526
Type: Neutral
Formula: C17H20N5O3S+
SMILES:   s1cccc1CNC(=O)CCC(=O)NC=1NC2=[N+](C)C(=O)N(C2=CC=1)C
InChI:   InChI=1/C17H19N5O3S/c1-21-12-5-6-13(20-16(12)22(2)17(21)25)19-15(24)8-7-14(23)18-10-11-4-3-9-26-11/h3-6,9H,7-8,10H2,1-2H3,(H2,18,19,20,23,24)/p+1

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Potential Energy
Epot(MMFF94)=6.12161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.445 g/mol  logS: -3.02997  SlogP: 0.9618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147962  Sterimol/B1: 3.45149  Sterimol/B2: 3.7678  Sterimol/B3: 4.94737
  Sterimol/B4: 5.09698  Sterimol/L: 20.5171 
 
 Surface and Volume Properties
  Accessible surface: 656.054  Positive charged surface: 440.331  Negative charged surface: 215.723  Volume: 337.75
  Hydrophobic surface: 473.808  Hydrophilic surface: 182.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.