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CHEMBRIDGE-ZINC04306280

 MMsINC code: MMs00767795
Type: Neutral
Formula: C19H24ClN3OS
SMILES:   Clc1cc(ccc1C)Cc1sc(nc1)NC(=O)CN1CCC(CC1)C
InChI:   InChI=1/C19H24ClN3OS/c1-13-5-7-23(8-6-13)12-18(24)22-19-21-11-16(25-19)9-15-4-3-14(2)17(20)10-15/h3-4,10-11,13H,5-9,12H2,1-2H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=73.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.94 g/mol  logS: -5.07621  SlogP: 4.36609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651513  Sterimol/B1: 2.81184  Sterimol/B2: 3.06635  Sterimol/B3: 5.39224
  Sterimol/B4: 6.54928  Sterimol/L: 20.0807 
 
 Surface and Volume Properties
  Accessible surface: 660.823  Positive charged surface: 435.63  Negative charged surface: 225.193  Volume: 358
  Hydrophobic surface: 577.668  Hydrophilic surface: 83.155
 
 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


MMs00767796
CHEMBRIDGE-ZINC04306280