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IFLAB-ZINC04056417

 MMsINC code: MMs02009502
Type: Neutral
Formula: C16H24N2O3S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CNCCC
InChI:   InChI=1/C16H24N2O3S/c1-3-9-17-10-13(19)18-15-14(16(20)21-4-2)11-7-5-6-8-12(11)22-15/h17H,3-10H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=63.4402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.445 g/mol  logS: -3.64565  SlogP: 2.74164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332558  Sterimol/B1: 2.96414  Sterimol/B2: 3.81817  Sterimol/B3: 5.11276
  Sterimol/B4: 7.51952  Sterimol/L: 18.0045 
 
 Surface and Volume Properties
  Accessible surface: 618.145  Positive charged surface: 453.625  Negative charged surface: 164.52  Volume: 314.75
  Hydrophobic surface: 488.346  Hydrophilic surface: 129.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02009503
IFLAB-ZINC04056417