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ENAMINE-ZINC03290706

 MMsINC code: MMs01353115
Type: Neutral
Formula: C19H21N3S
SMILES:   s1c2CC(CCc2c2c1nc(nc2Nc1cc(ccc1)C)C)C
InChI:   InChI=1/C19H21N3S/c1-11-5-4-6-14(9-11)22-18-17-15-8-7-12(2)10-16(15)23-19(17)21-13(3)20-18/h4-6,9,12H,7-8,10H2,1-3H3,(H,20,21,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=75.4115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -6.55449  SlogP: 5.17648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039963  Sterimol/B1: 2.25022  Sterimol/B2: 2.50289  Sterimol/B3: 3.82976
  Sterimol/B4: 10.0981  Sterimol/L: 15.472 
 
 Surface and Volume Properties
  Accessible surface: 575.239  Positive charged surface: 362.005  Negative charged surface: 207.873  Volume: 319.25
  Hydrophobic surface: 512.617  Hydrophilic surface: 62.622
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.