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IBS-ZINC02215059

 MMsINC code: MMs01805306
Type: Ionized
Formula: C14H19N4O3S2-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=S)NCCCN2CCCC2=O)cc1
InChI:   InChI=1/C14H20N4O3S2/c15-23(20,21)12-6-4-11(5-7-12)17-14(22)16-8-2-10-18-9-1-3-13(18)19/h4-7H,1-3,8-10H2,(H4,15,16,17,20,21,22)/p-1

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Potential Energy
Epot(MMFF94)=25.2946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.463 g/mol  logS: -3.39671  SlogP: 0.9571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032093  Sterimol/B1: 3.43025  Sterimol/B2: 3.99673  Sterimol/B3: 4.28584
  Sterimol/B4: 4.78604  Sterimol/L: 19.6613 
 
 Surface and Volume Properties
  Accessible surface: 611.792  Positive charged surface: 341.939  Negative charged surface: 269.852  Volume: 313.5
  Hydrophobic surface: 375.637  Hydrophilic surface: 236.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs01805305
IBS-ZINC02215059