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IBS-ZINC06660433

 MMsINC code: MMs01960830
Type: Ionized
Formula: C19H19N4O3S+
SMILES:   S1\C(=C/C=C/c2ccccc2)\C(=O)N(CC(=O)NCCc2[nH+]c[nH]c2)C1=O
InChI:   InChI=1/C19H18N4O3S/c24-17(21-10-9-15-11-20-13-22-15)12-23-18(25)16(27-19(23)26)8-4-7-14-5-2-1-3-6-14/h1-8,11,13H,9-10,12H2,(H,20,22)(H,21,24)/p+1/b7-4+,16-8-

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Potential Energy
Epot(MMFF94)=25.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.452 g/mol  logS: -4.53863  SlogP: 1.78017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362392  Sterimol/B1: 3.92633  Sterimol/B2: 4.07297  Sterimol/B3: 4.09929
  Sterimol/B4: 6.16072  Sterimol/L: 22.0889 
 
 Surface and Volume Properties
  Accessible surface: 686.738  Positive charged surface: 441.664  Negative charged surface: 245.074  Volume: 355.5
  Hydrophobic surface: 408.875  Hydrophilic surface: 277.863
 
 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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Parent related molecule:


MMs01960829
IBS-ZINC06660433