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NANOSIN-ZINC02030393

 MMsINC code: MMs02202031
Type: Ionized
Formula: C14H18N3O2S-
SMILES:   s1c2ncnc(NCCCCCC(=O)[O-])c2cc1CC
InChI:   InChI=1/C14H19N3O2S/c1-2-10-8-11-13(16-9-17-14(11)20-10)15-7-5-3-4-6-12(18)19/h8-9H,2-7H2,1H3,(H,18,19)(H,15,16,17)/p-1

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Potential Energy
Epot(MMFF94)=6.48614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.383 g/mol  logS: -3.91907  SlogP: 1.97587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218648  Sterimol/B1: 2.14268  Sterimol/B2: 2.32657  Sterimol/B3: 3.45606
  Sterimol/B4: 8.1945  Sterimol/L: 18.1465 
 
 Surface and Volume Properties
  Accessible surface: 563.98  Positive charged surface: 370.311  Negative charged surface: 187.925  Volume: 277.75
  Hydrophobic surface: 354.552  Hydrophilic surface: 209.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02202030
NANOSIN-ZINC02030393