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ENAMINE-ZINC06085105

 MMsINC code: MMs01654456
Type: Neutral
Formula: C18H19N3O5S
SMILES:   s1c2c(CCC2)c(C(=O)N)c1NC(=O)COC(=O)c1cccnc1OCC
InChI:   InChI=1/C18H19N3O5S/c1-2-25-16-11(6-4-8-20-16)18(24)26-9-13(22)21-17-14(15(19)23)10-5-3-7-12(10)27-17/h4,6,8H,2-3,5,7,9H2,1H3,(H2,19,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=101.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.432 g/mol  logS: -3.98447  SlogP: 1.92484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130121  Sterimol/B1: 2.83848  Sterimol/B2: 2.8607  Sterimol/B3: 3.27598
  Sterimol/B4: 8.3765  Sterimol/L: 19.7037 
 
 Surface and Volume Properties
  Accessible surface: 668.447  Positive charged surface: 470.306  Negative charged surface: 198.141  Volume: 344.5
  Hydrophobic surface: 462.395  Hydrophilic surface: 206.052
 
 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: no related molecules available.