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ENAMINE-ZINC06948990

 MMsINC code: MMs01716751
Type: Neutral
Formula: C19H18N2O4S
SMILES:   s1c2c(cc1)C1(NC(=O)N(Cc3ccc(cc3)C(OC)=O)C1=O)CCC2
InChI:   InChI=1/C19H18N2O4S/c1-25-16(22)13-6-4-12(5-7-13)11-21-17(23)19(20-18(21)24)9-2-3-15-14(19)8-10-26-15/h4-8,10H,2-3,9,11H2,1H3,(H,20,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -4.3461  SlogP: 3.39617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839111  Sterimol/B1: 3.04379  Sterimol/B2: 3.28331  Sterimol/B3: 4.65849
  Sterimol/B4: 6.33844  Sterimol/L: 17.8696 
 
 Surface and Volume Properties
  Accessible surface: 599.65  Positive charged surface: 363.099  Negative charged surface: 236.551  Volume: 330.875
  Hydrophobic surface: 477.244  Hydrophilic surface: 122.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.