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IBS-ZINC05184841

 MMsINC code: MMs01928213
Type: Ionized
Formula: C18H15N4O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNc1ncnc2c1oc1c2cccc1
InChI:   InChI=1/C18H15N4O3S/c19-26(23,24)13-7-5-12(6-8-13)9-10-20-18-17-16(21-11-22-18)14-3-1-2-4-15(14)25-17/h1-8,11H,9-10H2,(H2-,19,20,21,22,23,24)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.409 g/mol  logS: -5.73664  SlogP: 3.00217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293062  Sterimol/B1: 3.57434  Sterimol/B2: 3.71597  Sterimol/B3: 4.15164
  Sterimol/B4: 5.72796  Sterimol/L: 20.5667 
 
 Surface and Volume Properties
  Accessible surface: 620.159  Positive charged surface: 342.493  Negative charged surface: 271.636  Volume: 323.5
  Hydrophobic surface: 414.095  Hydrophilic surface: 206.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01928212
IBS-ZINC05184841