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IBS-ZINC01903003

 MMsINC code: MMs01780387
Type: Ionized
Formula: C17H19N4O2S+
SMILES:   S1\C(=C/c2ccccc2O)\C(=O)N=C1N1CC[NH+](CC1)CCC#N
InChI:   InChI=1/C17H18N4O2S/c18-6-3-7-20-8-10-21(11-9-20)17-19-16(23)15(24-17)12-13-4-1-2-5-14(13)22/h1-2,4-5,12,22H,3,7-11H2/p+1/b15-12-

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Potential Energy
Epot(MMFF94)=69.6019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.431 g/mol  logS: -2.99912  SlogP: 0.476684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778911  Sterimol/B1: 2.48972  Sterimol/B2: 2.97295  Sterimol/B3: 5.72695
  Sterimol/B4: 6.87788  Sterimol/L: 17.8385 
 
 Surface and Volume Properties
  Accessible surface: 605.365  Positive charged surface: 403.685  Negative charged surface: 201.679  Volume: 326.875
  Hydrophobic surface: 349.425  Hydrophilic surface: 255.94
 
 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:


MMs01780386
IBS-ZINC01903003