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CHEMDIV-ZINC06998156

 MMsINC code: MMs01068748
Type: Neutral
Formula: C19H17N5O4S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)CN2N=Cc3c([nH]c4c3cc(cc4)C)C2=O)cc1
InChI:   InChI=1/C19H17N5O4S/c1-11-2-7-16-14(8-11)15-9-21-24(19(26)18(15)23-16)10-17(25)22-12-3-5-13(6-4-12)29(20,27)28/h2-9,23H,10H2,1H3,(H,22,25)(H2,20,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.442 g/mol  logS: -4.92644  SlogP: 1.55212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556507  Sterimol/B1: 3.16338  Sterimol/B2: 3.32081  Sterimol/B3: 5.27065
  Sterimol/B4: 6.65252  Sterimol/L: 20.2407 
 
 Surface and Volume Properties
  Accessible surface: 660.764  Positive charged surface: 365.165  Negative charged surface: 289.964  Volume: 349.625
  Hydrophobic surface: 380.858  Hydrophilic surface: 279.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01068749
CHEMDIV-ZINC06998156