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PUBCHEM-ZINC00491090

 MMsINC code: MMs02692360
Type: Neutral
Formula: C15H16N4O2S
SMILES:   S=C(NC)N1C(c2nc[nH]c2CC1C(O)=O)c1ccccc1
InChI:   InChI=1/C15H16N4O2S/c1-16-15(22)19-11(14(20)21)7-10-12(18-8-17-10)13(19)9-5-3-2-4-6-9/h2-6,8,11,13H,7H2,1H3,(H,16,22)(H,17,18)(H,20,21)/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=233.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.385 g/mol  logS: -3.57749  SlogP: 1.41017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175298  Sterimol/B1: 3.10924  Sterimol/B2: 3.42866  Sterimol/B3: 4.32941
  Sterimol/B4: 8.56007  Sterimol/L: 11.7063 
 
 Surface and Volume Properties
  Accessible surface: 484.241  Positive charged surface: 344.535  Negative charged surface: 139.707  Volume: 279.125
  Hydrophobic surface: 332.975  Hydrophilic surface: 151.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.