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COMGENEX-ZINC04560597

 MMsINC code: MMs01146140
Type: Neutral
Formula: C19H18ClN3O3S
SMILES:   Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)c2sccc2)C2CC2)ccc1
InChI:   InChI=1/C19H18ClN3O3S/c20-13-3-1-4-15(9-13)23-12-21(10-18(23)25)17(24)11-22(14-6-7-14)19(26)16-5-2-8-27-16/h1-5,8-9,14H,6-7,10-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.89 g/mol  logS: -4.32972  SlogP: 2.839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1014  Sterimol/B1: 3.91384  Sterimol/B2: 5.20646  Sterimol/B3: 5.91758
  Sterimol/B4: 6.34711  Sterimol/L: 16.609 
 
 Surface and Volume Properties
  Accessible surface: 625.829  Positive charged surface: 328.068  Negative charged surface: 297.761  Volume: 351.5
  Hydrophobic surface: 494.323  Hydrophilic surface: 131.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.