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PUBCHEM-ZINC02125262

 MMsINC code: MMs02873935
Type: Neutral
Formula: C18H17NO3S
SMILES:   S(=O)(=O)(C(c1c(noc1C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H17NO3S/c1-13-17(14(2)22-19-13)18(15-9-5-3-6-10-15)23(20,21)16-11-7-4-8-12-16/h3-12,18H,1-2H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=250.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -4.3345  SlogP: 3.95024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270735  Sterimol/B1: 2.56435  Sterimol/B2: 2.79691  Sterimol/B3: 6.32495
  Sterimol/B4: 6.81643  Sterimol/L: 14.4665 
 
 Surface and Volume Properties
  Accessible surface: 510.993  Positive charged surface: 243.447  Negative charged surface: 267.545  Volume: 296
  Hydrophobic surface: 446.34  Hydrophilic surface: 64.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.