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IBS-ZINC04823557

 MMsINC code: MMs01898938
Type: Neutral
Formula: C19H28N2O4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)CN1CCCCC1
InChI:   InChI=1/C19H28N2O4S/c1-4-24-18(23)16-13-10-19(2,3)25-12-14(13)26-17(16)20-15(22)11-21-8-6-5-7-9-21/h4-12H2,1-3H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=101.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.509 g/mol  logS: -4.02037  SlogP: 3.46687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552419  Sterimol/B1: 2.21722  Sterimol/B2: 2.53463  Sterimol/B3: 4.99468
  Sterimol/B4: 10.1502  Sterimol/L: 17.6229 
 
 Surface and Volume Properties
  Accessible surface: 663.514  Positive charged surface: 487.74  Negative charged surface: 175.774  Volume: 364.375
  Hydrophobic surface: 521.594  Hydrophilic surface: 141.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01898939
IBS-ZINC04823557