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PUBCHEM-ZINC04659358

 MMsINC code: MMs03148753
Type: Ionized
Formula: C19H17N6O2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C19H17N6O2S/c20-28(26,27)16-8-6-14(7-9-16)10-11-21-18-17-12-24-25(19(17)23-13-22-18)15-4-2-1-3-5-15/h1-9,12-13H,10-11H2,(H2-,20,21,22,23,26,27)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.451 g/mol  logS: -5.24092  SlogP: 2.44167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220177  Sterimol/B1: 3.57243  Sterimol/B2: 3.71787  Sterimol/B3: 4.19786
  Sterimol/B4: 4.73644  Sterimol/L: 22.4633 
 
 Surface and Volume Properties
  Accessible surface: 657.137  Positive charged surface: 365.738  Negative charged surface: 285.818  Volume: 354.625
  Hydrophobic surface: 469.668  Hydrophilic surface: 187.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03148752
PUBCHEM-ZINC04659358