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CHEMBRIDGE-ZINC00441229

 MMsINC code: MMs00616123
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c2CCCCc2c2c1nc(nc2O)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H19N3OS/c1-21(2)12-9-7-11(8-10-12)16-19-17(22)15-13-5-3-4-6-14(13)23-18(15)20-16/h7-10H,3-6H2,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=73.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -6.20386  SlogP: 4.00864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113368  Sterimol/B1: 2.90561  Sterimol/B2: 2.97633  Sterimol/B3: 3.2093
  Sterimol/B4: 5.68778  Sterimol/L: 18.374 
 
 Surface and Volume Properties
  Accessible surface: 564.676  Positive charged surface: 392.822  Negative charged surface: 160.783  Volume: 311.375
  Hydrophobic surface: 483.103  Hydrophilic surface: 81.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.