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ENAMINE-ZINC03455641

 MMsINC code: MMs01453760
Type: Neutral
Formula: C20H22ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)N(Cc2ccccc2)C(C)C)n1N
InChI:   InChI=1/C20H22ClN5OS/c1-14(2)25(12-15-7-4-3-5-8-15)18(27)13-28-20-24-23-19(26(20)22)16-9-6-10-17(21)11-16/h3-11,14H,12-13,22H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.949 g/mol  logS: -7.4953  SlogP: 4.108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422734  Sterimol/B1: 2.4061  Sterimol/B2: 3.70396  Sterimol/B3: 5.03788
  Sterimol/B4: 7.28659  Sterimol/L: 19.595 
 
 Surface and Volume Properties
  Accessible surface: 675.664  Positive charged surface: 348.759  Negative charged surface: 326.905  Volume: 379.375
  Hydrophobic surface: 493.15  Hydrophilic surface: 182.514
 
 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.