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ENAMINE-ZINC02632477

 MMsINC code: MMs01263236
Type: Neutral
Formula: C19H29N3O4S
SMILES:   s1c(C(=O)N(C)C)c(C)c(C(OCC)=O)c1NC(=O)CN1CCC(CC1)C
InChI:   InChI=1/C19H29N3O4S/c1-6-26-19(25)15-13(3)16(18(24)21(4)5)27-17(15)20-14(23)11-22-9-7-12(2)8-10-22/h12H,6-11H2,1-5H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=130.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.524 g/mol  logS: -3.78171  SlogP: 2.60542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498956  Sterimol/B1: 2.07182  Sterimol/B2: 2.52856  Sterimol/B3: 5.06977
  Sterimol/B4: 12.3845  Sterimol/L: 16.6635 
 
 Surface and Volume Properties
  Accessible surface: 694.782  Positive charged surface: 537.367  Negative charged surface: 157.415  Volume: 377.625
  Hydrophobic surface: 564.168  Hydrophilic surface: 130.614
 
 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


MMs01263237
ENAMINE-ZINC02632477