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ENAMINE-ZINC06167914

 MMsINC code: MMs01659173
Type: Neutral
Formula: C15H21N3O4S2
SMILES:   S(CC(OCC)=O)c1nc2cc(S(=O)(=O)N)ccc2n1CCCC
InChI:   InChI=1/C15H21N3O4S2/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,(H2,16,20,21)

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Potential Energy
Epot(MMFF94)=5.77225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.482 g/mol  logS: -5.32792  SlogP: 2.4054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417008  Sterimol/B1: 2.5173  Sterimol/B2: 2.51846  Sterimol/B3: 4.07212
  Sterimol/B4: 12.1353  Sterimol/L: 17.6856 
 
 Surface and Volume Properties
  Accessible surface: 647.863  Positive charged surface: 409.708  Negative charged surface: 238.156  Volume: 330.5
  Hydrophobic surface: 379.869  Hydrophilic surface: 267.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01659174
ENAMINE-ZINC06167914