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NCID-ZINC05848377

 MMsINC code: MMs02507228
Type: Ionized
Formula: C13H21N4OS3+
SMILES:   S=1=[CH]C(NC=1CC[NH3+])c1scc(n1)C(=O)NCCCSC
InChI:   InChI=1/C13H20N4OS3/c1-19-6-2-5-15-12(18)9-7-21-13(17-9)10-8-20-11(16-10)3-4-14/h7-8,10,16H,2-6,14H2,1H3,(H,15,18)/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=47.2577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.536 g/mol  logS: -2.50901  SlogP: 0.37209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417067  Sterimol/B1: 3.02196  Sterimol/B2: 4.33068  Sterimol/B3: 4.43637
  Sterimol/B4: 4.46652  Sterimol/L: 20.4708 
 
 Surface and Volume Properties
  Accessible surface: 626.415  Positive charged surface: 414.424  Negative charged surface: 211.992  Volume: 319.625
  Hydrophobic surface: 364.227  Hydrophilic surface: 262.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02507227
NCID-ZINC05848377