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NCID-ZINC01610254

 MMsINC code: MMs02261103
Type: Ionized
Formula: C10H13N4OS2+
SMILES:   s1cc(nc1-c1nc(sc1)C)C(=O)NCC[NH3+]
InChI:   InChI=1/C10H12N4OS2/c1-6-13-8(5-16-6)10-14-7(4-17-10)9(15)12-3-2-11/h4-5H,2-3,11H2,1H3,(H,12,15)/p+1

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Potential Energy
Epot(MMFF94)=29.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.373 g/mol  logS: -1.73691  SlogP: 0.54672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165145  Sterimol/B1: 1.969  Sterimol/B2: 2.37682  Sterimol/B3: 2.38726
  Sterimol/B4: 8.8235  Sterimol/L: 14.3702 
 
 Surface and Volume Properties
  Accessible surface: 506.355  Positive charged surface: 309.161  Negative charged surface: 197.194  Volume: 238.125
  Hydrophobic surface: 340.8  Hydrophilic surface: 165.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs02261102
NCID-ZINC01610254