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ENAMINE-ZINC03389451

 MMsINC code: MMs01412768
Type: Neutral
Formula: C17H13NO4S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc2oc3c(c2cc1OC)cccc3
InChI:   InChI=1/C17H13NO4S2/c1-21-16-9-12-11-5-2-3-6-14(11)22-15(12)10-13(16)18-24(19,20)17-7-4-8-23-17/h2-10,18H,1H3

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Potential Energy
Epot(MMFF94)=76.1567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -6.35412  SlogP: 4.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164316  Sterimol/B1: 2.31492  Sterimol/B2: 3.8796  Sterimol/B3: 4.90231
  Sterimol/B4: 8.41802  Sterimol/L: 14.3947 
 
 Surface and Volume Properties
  Accessible surface: 563.424  Positive charged surface: 289.628  Negative charged surface: 261.581  Volume: 301.75
  Hydrophobic surface: 465.283  Hydrophilic surface: 98.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.