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PUBCHEM-ZINC06520184

 MMsINC code: MMs03778698
Type: Ionized
Formula: C18H25N4O3S+
SMILES:   S(C=1N(COCC[NH+]2CCNCC2)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C18H24N4O3S/c1-14-16(23)20-18(24)22(17(14)26-15-5-3-2-4-6-15)13-25-12-11-21-9-7-19-8-10-21/h2-6,19H,7-13H2,1H3,(H,20,23,24)/p+1

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Potential Energy
Epot(MMFF94)=37.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.489 g/mol  logS: -3.13193  SlogP: 0.0242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117704  Sterimol/B1: 2.61428  Sterimol/B2: 2.97499  Sterimol/B3: 5.05985
  Sterimol/B4: 8.31132  Sterimol/L: 15.2283 
 
 Surface and Volume Properties
  Accessible surface: 594.882  Positive charged surface: 422.058  Negative charged surface: 172.824  Volume: 359.25
  Hydrophobic surface: 435.313  Hydrophilic surface: 159.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03778697
PUBCHEM-ZINC06520184