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IBS-ZINC04785602

 MMsINC code: MMs01893062
Type: Neutral
Formula: C18H28N2O4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)CNC(C)(C)C
InChI:   InChI=1/C18H28N2O4S/c1-7-23-16(22)14-11-8-18(5,6)24-10-12(11)25-15(14)20-13(21)9-19-17(2,3)4/h19H,7-10H2,1-6H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=106.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.498 g/mol  logS: -4.1169  SlogP: 3.36907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527145  Sterimol/B1: 2.52878  Sterimol/B2: 2.76598  Sterimol/B3: 4.70422
  Sterimol/B4: 10.2193  Sterimol/L: 17.8921 
 
 Surface and Volume Properties
  Accessible surface: 662.746  Positive charged surface: 451.416  Negative charged surface: 211.329  Volume: 357.75
  Hydrophobic surface: 445.815  Hydrophilic surface: 216.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01893063
IBS-ZINC04785602