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PUBCHEM-ZINC05741624

 MMsINC code: MMs03368334
Type: Neutral
Formula: C13H17N3OS
SMILES:   S=C(NC)N1CC2CC(C1)CN1C2=CC=CC1=O
InChI:   InChI=1/C13H17N3OS/c1-14-13(18)15-6-9-5-10(8-15)11-3-2-4-12(17)16(11)7-9/h2-4,9-10H,5-8H2,1H3,(H,14,18)/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=50.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.365 g/mol  logS: -2.57679  SlogP: 0.7247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.464091  Sterimol/B1: 3.41727  Sterimol/B2: 4.08152  Sterimol/B3: 4.26618
  Sterimol/B4: 6.49068  Sterimol/L: 10.6014 
 
 Surface and Volume Properties
  Accessible surface: 441.205  Positive charged surface: 310.476  Negative charged surface: 130.73  Volume: 245.25
  Hydrophobic surface: 343.787  Hydrophilic surface: 97.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.