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CHEMBRIDGE-ZINC02872614

 MMsINC code: MMs00730577
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c(-c2ccccc2)c(cc1C(=O)NCCCn1ccnc1)C
InChI:   InChI=1/C18H19N3OS/c1-14-12-16(23-17(14)15-6-3-2-4-7-15)18(22)20-8-5-10-21-11-9-19-13-21/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=43.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -4.38767  SlogP: 4.00652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326168  Sterimol/B1: 2.50725  Sterimol/B2: 3.46047  Sterimol/B3: 3.7534
  Sterimol/B4: 7.3407  Sterimol/L: 18.2715 
 
 Surface and Volume Properties
  Accessible surface: 609.412  Positive charged surface: 383.677  Negative charged surface: 225.735  Volume: 320.75
  Hydrophobic surface: 525.799  Hydrophilic surface: 83.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.