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ENAMINE-ZINC03336458

 MMsINC code: MMs01380125
Type: Neutral
Formula: C17H26N3O3S+
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)NCC1([NH+]2CCCCC2)CCCCC1
InChI:   InChI=1/C17H25N3O3S/c21-16(14-7-8-15(24-14)20(22)23)18-13-17(9-3-1-4-10-17)19-11-5-2-6-12-19/h7-8H,1-6,9-13H2,(H,18,21)/p+1

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Potential Energy
Epot(MMFF94)=37.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.479 g/mol  logS: -4.53796  SlogP: 2.1578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140189  Sterimol/B1: 3.55212  Sterimol/B2: 3.9055  Sterimol/B3: 4.55871
  Sterimol/B4: 7.60991  Sterimol/L: 14.7769 
 
 Surface and Volume Properties
  Accessible surface: 576.017  Positive charged surface: 366.487  Negative charged surface: 209.531  Volume: 334.5
  Hydrophobic surface: 465.925  Hydrophilic surface: 110.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01380126
ENAMINE-ZINC03336458