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CHEMBRIDGE-ZINC02460958

 MMsINC code: MMs00709441
Type: Neutral
Formula: C15H15N3OS
SMILES:   s1cccc1C(=O)NCCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H15N3OS/c19-15(13-7-4-10-20-13)16-9-3-8-14-17-11-5-1-2-6-12(11)18-14/h1-2,4-7,10H,3,8-9H2,(H,16,19)(H,17,18)

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Potential Energy
Epot(MMFF94)=25.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.371 g/mol  logS: -3.62034  SlogP: 2.98697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266611  Sterimol/B1: 2.57248  Sterimol/B2: 3.7092  Sterimol/B3: 3.73647
  Sterimol/B4: 4.67609  Sterimol/L: 18.5508 
 
 Surface and Volume Properties
  Accessible surface: 551.901  Positive charged surface: 311.747  Negative charged surface: 240.154  Volume: 269.125
  Hydrophobic surface: 460.385  Hydrophilic surface: 91.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.