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PUBCHEM-ZINC05892387

 MMsINC code: MMs03432318
Type: Neutral
Formula: C13H16N4O3S
SMILES:   S(=O)(=O)(NC(=O)NCCc1[nH]cnc1)c1ccc(cc1)C
InChI:   InChI=1/C13H16N4O3S/c1-10-2-4-12(5-3-10)21(19,20)17-13(18)15-7-6-11-8-14-9-16-11/h2-5,8-9H,6-7H2,1H3,(H,14,16)(H2,15,17,18)

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Potential Energy
Epot(MMFF94)=-21.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.362 g/mol  logS: -2.71171  SlogP: 0.94869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674537  Sterimol/B1: 2.28895  Sterimol/B2: 3.10138  Sterimol/B3: 3.91196
  Sterimol/B4: 8.01775  Sterimol/L: 15.6261 
 
 Surface and Volume Properties
  Accessible surface: 548.649  Positive charged surface: 362.552  Negative charged surface: 186.097  Volume: 272.25
  Hydrophobic surface: 377.607  Hydrophilic surface: 171.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03432319
PUBCHEM-ZINC05892387