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IBS-ZINC01838354

 MMsINC code: MMs01778637
Type: Ionized
Formula: C17H18N5O4S+
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N=C1N1CC[NH+](CC1)CC
C#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/p+1/b15-11+

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Potential Energy
Epot(MMFF94)=81.6743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.428 g/mol  logS: -3.78935  SlogP: 0.384884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487031  Sterimol/B1: 2.5694  Sterimol/B2: 3.05647  Sterimol/B3: 4.33575
  Sterimol/B4: 6.70362  Sterimol/L: 19.9821 
 
 Surface and Volume Properties
  Accessible surface: 623.4  Positive charged surface: 370.724  Negative charged surface: 252.676  Volume: 341
  Hydrophobic surface: 308.024  Hydrophilic surface: 315.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01778636
IBS-ZINC01838354