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OTAVA-ZINC05413200

 MMsINC code: MMs02596746
Type: Neutral
Formula: C19H32N2O3S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CN(CCCC)CCCC
InChI:   InChI=1/C19H32N2O3S/c1-6-9-11-21(12-10-7-2)13-16(22)20-18-17(19(23)24-8-3)14(4)15(5)25-18/h6-13H2,1-5H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=80.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.542 g/mol  logS: -4.72107  SlogP: 4.38234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163061  Sterimol/B1: 2.13848  Sterimol/B2: 2.67618  Sterimol/B3: 7.45163
  Sterimol/B4: 9.82285  Sterimol/L: 15.318 
 
 Surface and Volume Properties
  Accessible surface: 729.649  Positive charged surface: 509.32  Negative charged surface: 220.329  Volume: 380.5
  Hydrophobic surface: 601.04  Hydrophilic surface: 128.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02596747
OTAVA-ZINC05413200