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ENAMINE-ZINC04218798

 MMsINC code: MMs01535830
Type: Ionized
Formula: C10H15N3O4S2
SMILES:   S(=O)(=O)(N1CC[NH2+]CC1)c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C10H14N3O4S2/c11-18(14,15)9-1-3-10(4-2-9)19(16,17)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H-,11,14,15)/q-1/p+1

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Potential Energy
Epot(MMFF94)=42.1207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.379 g/mol  logS: -1.44083  SlogP: -1.7741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193304  Sterimol/B1: 2.43847  Sterimol/B2: 4.16262  Sterimol/B3: 4.59043
  Sterimol/B4: 4.92684  Sterimol/L: 13.5031 
 
 Surface and Volume Properties
  Accessible surface: 475.651  Positive charged surface: 265.671  Negative charged surface: 209.98  Volume: 248.375
  Hydrophobic surface: 248.723  Hydrophilic surface: 226.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01535829
ENAMINE-ZINC04218798