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ACDBLOCKS-ZINC02649891

 MMsINC code: MMs00001204
Type: Tautomer
Formula: C11H12N2S
SMILES:   s1c2c(nc1C1NCCC1)cccc2
InChI:   InChI=1/C11H12N2S/c1-2-6-10-8(4-1)13-11(14-10)9-5-3-7-12-9/h1-2,4,6,9,12H,3,5,7H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -2.19469  SlogP: 2.8163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709407  Sterimol/B1: 3.18088  Sterimol/B2: 3.22192  Sterimol/B3: 3.45501
  Sterimol/B4: 4.67579  Sterimol/L: 12.8919 
 
 Surface and Volume Properties
  Accessible surface: 413.88  Positive charged surface: 264.781  Negative charged surface: 149.098  Volume: 197.5
  Hydrophobic surface: 365.594  Hydrophilic surface: 48.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Parent related molecule:


MMs00001203
ACDBLOCKS-ZINC02649891