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COMGENEX-ZINC04781333

 MMsINC code: MMs01160073
Type: Neutral
Formula: C20H24Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CNCCCCC
InChI:   InChI=1/C20H24Cl2N2OS/c1-2-3-4-9-23-13-19(25)24-10-7-18-16(8-11-26-18)20(24)15-6-5-14(21)12-17(15)22/h5-6,8,11-12,20,23H,2-4,7,9-10,13H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.397 g/mol  logS: -5.9784  SlogP: 5.40427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569056  Sterimol/B1: 3.4392  Sterimol/B2: 4.02911  Sterimol/B3: 5.96122
  Sterimol/B4: 6.55369  Sterimol/L: 18.4782 
 
 Surface and Volume Properties
  Accessible surface: 671.701  Positive charged surface: 384.226  Negative charged surface: 287.475  Volume: 377.5
  Hydrophobic surface: 615.445  Hydrophilic surface: 56.256
 
 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.