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ENAMINE-ZINC03418162

 MMsINC code: MMs01430251
Type: Neutral
Formula: C13H14N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)c1nccnc1)C
InChI:   InChI=1/C13H14N4O3S/c1-9(17-13(18)12-8-15-6-7-16-12)10-2-4-11(5-3-10)21(14,19)20/h2-9H,1H3,(H,17,18)(H2,14,19,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=48.0924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.346 g/mol  logS: -1.48937  SlogP: 0.7105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695038  Sterimol/B1: 2.24598  Sterimol/B2: 2.43743  Sterimol/B3: 4.08838
  Sterimol/B4: 7.32661  Sterimol/L: 15.6804 
 
 Surface and Volume Properties
  Accessible surface: 530.417  Positive charged surface: 328.165  Negative charged surface: 202.253  Volume: 261.375
  Hydrophobic surface: 306.432  Hydrophilic surface: 223.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01430252
ENAMINE-ZINC03418162