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ASINEX-ZINC00779094

 MMsINC code: MMs00159033
Type: Neutral
Formula: C18H15N3O5S
SMILES:   S(=O)(=O)(N)c1ccccc1NC(=O)C=1C(=O)N2CCc3c2c(ccc3)C=1O
InChI:   InChI=1/C18H15N3O5S/c19-27(25,26)13-7-2-1-6-12(13)20-17(23)14-16(22)11-5-3-4-10-8-9-21(15(10)11)18(14)24/h1-7,22H,8-9H2,(H,20,23)(H2,19,25,26)

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Potential Energy
Epot(MMFF94)=75.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -4.19978  SlogP: 1.14447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030229  Sterimol/B1: 2.35454  Sterimol/B2: 2.52103  Sterimol/B3: 4.34047
  Sterimol/B4: 6.98168  Sterimol/L: 16.0523 
 
 Surface and Volume Properties
  Accessible surface: 561.86  Positive charged surface: 310.928  Negative charged surface: 250.932  Volume: 318.25
  Hydrophobic surface: 379.868  Hydrophilic surface: 181.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00159034
ASINEX-ZINC00779094