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ENAMINE-ZINC06167914

 MMsINC code: MMs01659174
Type: Ionized
Formula: C15H20N3O4S2-
SMILES:   S(CC(OCC)=O)c1nc2cc(S(=O)([O-])=[NH])ccc2n1CCCC
InChI:   InChI=1/C15H20N3O4S2/c1-3-5-8-18-13-7-6-11(24(16,20)21)9-12(13)17-15(18)23-10-14(19)22-4-2/h6-7,9H,3-5,8,10H2,1-2H3,(H-,16,20,21)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.474 g/mol  logS: -5.35231  SlogP: 2.7296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431635  Sterimol/B1: 2.367  Sterimol/B2: 2.47759  Sterimol/B3: 4.11818
  Sterimol/B4: 12.4815  Sterimol/L: 16.8097 
 
 Surface and Volume Properties
  Accessible surface: 639.214  Positive charged surface: 379.376  Negative charged surface: 259.838  Volume: 327.625
  Hydrophobic surface: 401.568  Hydrophilic surface: 237.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01659173
ENAMINE-ZINC06167914