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CHEMDIV-ZINC06798812

 MMsINC code: MMs01027175
Type: Neutral
Formula: C20H22ClN3OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCN(C)C)cc(cc3)C)cc1
InChI:   InChI=1/C20H22ClN3OS/c1-13-4-9-16-17(12-13)23-18(20(25)22-10-11-24(2)3)19(16)26-15-7-5-14(21)6-8-15/h4-9,12,23H,10-11H2,1-3H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.935 g/mol  logS: -5.92519  SlogP: 4.57232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708977  Sterimol/B1: 2.25533  Sterimol/B2: 3.96338  Sterimol/B3: 5.05185
  Sterimol/B4: 11.4945  Sterimol/L: 16.8296 
 
 Surface and Volume Properties
  Accessible surface: 674.649  Positive charged surface: 407.097  Negative charged surface: 265.049  Volume: 366
  Hydrophobic surface: 616.794  Hydrophilic surface: 57.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01027176
CHEMDIV-ZINC06798812