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PUBCHEM-ZINC04480480

 MMsINC code: MMs03125217
Type: Ionized
Formula: C10H18N3S2+
SMILES:   S=C1NC(=S)NC12CC([NH+](CC2C)C)C
InChI:   InChI=1/C10H17N3S2/c1-6-5-13(3)7(2)4-10(6)8(14)11-9(15)12-10/h6-7H,4-5H2,1-3H3,(H2,11,12,14,15)/p+1/t6-,7-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=21.4881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.407 g/mol  logS: -3.56526  SlogP: -0.5267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319346  Sterimol/B1: 2.44038  Sterimol/B2: 3.71732  Sterimol/B3: 5.78451
  Sterimol/B4: 6.41571  Sterimol/L: 11.3577 
 
 Surface and Volume Properties
  Accessible surface: 433.54  Positive charged surface: 263.773  Negative charged surface: 169.766  Volume: 234.375
  Hydrophobic surface: 192.001  Hydrophilic surface: 241.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs03125216
PUBCHEM-ZINC04480480