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IFLAB-ZINC05183348

 MMsINC code: MMs02078527
Type: Neutral
Formula: C16H21N3O5S2
SMILES:   S\1c2cc(S(=O)(=O)N)ccc2N(CCC(OC)=O)/C/1=N/C(=O)CCCC
InChI:   InChI=1/C16H21N3O5S2/c1-3-4-5-14(20)18-16-19(9-8-15(21)24-2)12-7-6-11(26(17,22)23)10-13(12)25-16/h6-7,10H,3-5,8-9H2,1-2H3,(H2,17,22,23)/b18-16-

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Potential Energy
Epot(MMFF94)=22.8612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.492 g/mol  logS: -4.34982  SlogP: 1.882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0395822  Sterimol/B1: 3.02272  Sterimol/B2: 3.39677  Sterimol/B3: 4.20704
  Sterimol/B4: 10.3955  Sterimol/L: 18.4181 
 
 Surface and Volume Properties
  Accessible surface: 661.449  Positive charged surface: 426.788  Negative charged surface: 234.661  Volume: 345.25
  Hydrophobic surface: 395.172  Hydrophilic surface: 266.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02078528
IFLAB-ZINC05183348