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ENAMINE-ZINC02635069

 MMsINC code: MMs01265000
Type: Ionized
Formula: C18H29N3O5S+2
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC(=O)C[NH+](C)C1CC[NH+](CC1)C
InChI:   InChI=1/C18H27N3O5S/c1-11-14(17(23)25-4)16(27-15(11)18(24)26-5)19-13(22)10-21(3)12-6-8-20(2)9-7-12/h12H,6-10H2,1-5H3,(H,19,22)/p+2

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Potential Energy
Epot(MMFF94)=65.3357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.512 g/mol  logS: -2.92821  SlogP: -1.23998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731719  Sterimol/B1: 3.63187  Sterimol/B2: 5.09347  Sterimol/B3: 6.04317
  Sterimol/B4: 7.35426  Sterimol/L: 17.1378 
 
 Surface and Volume Properties
  Accessible surface: 691.05  Positive charged surface: 566.878  Negative charged surface: 124.172  Volume: 381.25
  Hydrophobic surface: 525.617  Hydrophilic surface: 165.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01264999
ENAMINE-ZINC02635069