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BACHEM-ZINC02244293

 MMsINC code: MMs00482798
Type: Neutral
Formula: C16H21N5O4S
SMILES:   S=C(n1nnc2c1cc([N+](=O)[O-])cc2)C(NC(OC(C)(C)C)=O)C(C)C
InChI:   InChI=1/C16H21N5O4S/c1-9(2)13(17-15(22)25-16(3,4)5)14(26)20-12-8-10(21(23)24)6-7-11(12)18-19-20/h6-9,13H,1-5H3,(H,17,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=118.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.441 g/mol  logS: -5.44326  SlogP: 3.0643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750054  Sterimol/B1: 2.40005  Sterimol/B2: 3.21593  Sterimol/B3: 4.30905
  Sterimol/B4: 7.49205  Sterimol/L: 17.4332 
 
 Surface and Volume Properties
  Accessible surface: 599.951  Positive charged surface: 300.947  Negative charged surface: 299.004  Volume: 334
  Hydrophobic surface: 317.919  Hydrophilic surface: 282.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.