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NCID-ZINC05540086

 MMsINC code: MMs02471478
Type: Neutral
Formula: C17H22N2O5S
SMILES:   S1C(C)(C)C(NC1C(NC(=O)c1ccccc1)C(OCC)=O)C(O)=O
InChI:   InChI=1/C17H22N2O5S/c1-4-24-16(23)11(18-13(20)10-8-6-5-7-9-10)14-19-12(15(21)22)17(2,3)25-14/h5-9,11-12,14,19H,4H2,1-3H3,(H,18,20)(H,21,22)/t11-,12+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.438 g/mol  logS: -3.70504  SlogP: 1.2424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714949  Sterimol/B1: 2.30022  Sterimol/B2: 2.91703  Sterimol/B3: 3.86003
  Sterimol/B4: 10.2517  Sterimol/L: 15.6302 
 
 Surface and Volume Properties
  Accessible surface: 595.494  Positive charged surface: 352.716  Negative charged surface: 242.778  Volume: 331.625
  Hydrophobic surface: 383.01  Hydrophilic surface: 212.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02471479
NCID-ZINC05540086