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CHEMBLOCK-ZINC04558405

 MMsINC code: MMs00557091
Type: Neutral
Formula: C16H13N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCc2c(cccc2)C1C(O)=O
InChI:   InChI=1/C16H13N3O4S2/c20-16(21)15-11-5-2-1-4-10(11)8-9-19(15)25(22,23)13-7-3-6-12-14(13)18-24-17-12/h1-7,15H,8-9H2,(H,20,21)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=71.8769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.429 g/mol  logS: -3.7558  SlogP: 2.15947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111714  Sterimol/B1: 3.68564  Sterimol/B2: 4.20464  Sterimol/B3: 4.45193
  Sterimol/B4: 4.91138  Sterimol/L: 15.0247 
 
 Surface and Volume Properties
  Accessible surface: 528.235  Positive charged surface: 302.791  Negative charged surface: 225.444  Volume: 303.125
  Hydrophobic surface: 318.165  Hydrophilic surface: 210.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00557092
CHEMBLOCK-ZINC04558405