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NCID-ZINC05848377

 MMsINC code: MMs02507227
Type: Neutral
Formula: C13H20N4OS3
SMILES:   S=1=[CH]C(NC=1CCN)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)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=69.8165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.528 g/mol  logS: -2.5334  SlogP: 1.08889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262892  Sterimol/B1: 2.57114  Sterimol/B2: 2.76585  Sterimol/B3: 4.49219
  Sterimol/B4: 6.82243  Sterimol/L: 21.4231 
 
 Surface and Volume Properties
  Accessible surface: 626.716  Positive charged surface: 394.575  Negative charged surface: 232.141  Volume: 311.625
  Hydrophobic surface: 392.365  Hydrophilic surface: 234.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02507228
NCID-ZINC05848377