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IBS-ZINC02122117

 MMsINC code: MMs01790434
Type: Neutral
Formula: C17H22N2O5S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCCCOC
InChI:   InChI=1/C17H22N2O5S/c1-22-8-4-7-18-15(20)11-9-25-17-10-5-6-12(23-2)14(24-3)13(10)16(21)19(11)17/h5-6,11,17H,4,7-9H2,1-3H3,(H,18,20)/t11-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.438 g/mol  logS: -3.18661  SlogP: 1.5218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401673  Sterimol/B1: 3.04523  Sterimol/B2: 4.30368  Sterimol/B3: 4.40862
  Sterimol/B4: 6.28584  Sterimol/L: 20.4871 
 
 Surface and Volume Properties
  Accessible surface: 630.709  Positive charged surface: 500.669  Negative charged surface: 130.04  Volume: 334.75
  Hydrophobic surface: 509.43  Hydrophilic surface: 121.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.