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IBS-ZINC01838354

 MMsINC code: MMs01778636
Type: Neutral
Formula: C17H17N5O4S
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N=C1N1CCN(CC1)CCC#N
InChI:   InChI=1/C17H17N5O4S/c18-4-1-5-20-6-8-21(9-7-20)17-19-16(24)15(27-17)11-12-2-3-14(23)13(10-12)22(25)26/h2-3,10-11,23H,1,5-9H2/b15-11+

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Potential Energy
Epot(MMFF94)=109.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.42 g/mol  logS: -3.81374  SlogP: 1.80198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337001  Sterimol/B1: 2.91518  Sterimol/B2: 3.19214  Sterimol/B3: 4.19324
  Sterimol/B4: 4.99426  Sterimol/L: 21.4246 
 
 Surface and Volume Properties
  Accessible surface: 626.045  Positive charged surface: 376.215  Negative charged surface: 249.831  Volume: 338.375
  Hydrophobic surface: 325.163  Hydrophilic surface: 300.882
 
 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


MMs01778637
IBS-ZINC01838354