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ENAMINE-ZINC03367465

 MMsINC code: MMs01399495
Type: Neutral
Formula: C15H14N4O5S2
SMILES:   S(C(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H14N4O5S2/c1-9(25-15-19-18-14(24-15)12-3-2-8-23-12)13(20)17-10-4-6-11(7-5-10)26(16,21)22/h2-9H,1H3,(H,17,20)(H2,16,21,22)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=49.5116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.432 g/mol  logS: -7.09275  SlogP: 2.0963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162451  Sterimol/B1: 2.39506  Sterimol/B2: 2.51438  Sterimol/B3: 4.11347
  Sterimol/B4: 5.24359  Sterimol/L: 21.8996 
 
 Surface and Volume Properties
  Accessible surface: 632.209  Positive charged surface: 297.058  Negative charged surface: 335.151  Volume: 318.5
  Hydrophobic surface: 330.845  Hydrophilic surface: 301.364
 
 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


MMs01399496
ENAMINE-ZINC03367465