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CHEMSTAR-ZINC04180516

 MMsINC code: MMs01110608
Type: Neutral
Formula: C12H15N4OS-
SMILES:   S=C(NC)N1C(=O)N(N(C)[C-]1C)c1ccccc1
InChI:   InChI=1/C12H15N4OS/c1-9-14(3)16(10-7-5-4-6-8-10)12(17)15(9)11(18)13-2/h4-8H,1-3H3,(H,13,18)/q-1

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Potential Energy
Epot(MMFF94)=102.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.345 g/mol  logS: -2.64627  SlogP: 1.78909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840229  Sterimol/B1: 2.4966  Sterimol/B2: 2.9509  Sterimol/B3: 3.88411
  Sterimol/B4: 7.03915  Sterimol/L: 13.5195 
 
 Surface and Volume Properties
  Accessible surface: 467.413  Positive charged surface: 288.52  Negative charged surface: 178.893  Volume: 247.125
  Hydrophobic surface: 336.169  Hydrophilic surface: 131.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.