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COMGENEX-ZINC04930708

 MMsINC code: MMs01171080
Type: Neutral
Formula: C19H20Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CNCC1CC1
InChI:   InChI=1/C19H20Cl2N2OS/c20-13-3-4-14(16(21)9-13)19-15-6-8-25-17(15)5-7-23(19)18(24)11-22-10-12-1-2-12/h3-4,6,8-9,12,19,22H,1-2,5,7,10-11H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.354 g/mol  logS: -5.04769  SlogP: 4.62407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100388  Sterimol/B1: 2.51755  Sterimol/B2: 4.726  Sterimol/B3: 6.34676
  Sterimol/B4: 8.26431  Sterimol/L: 16.4092 
 
 Surface and Volume Properties
  Accessible surface: 626.736  Positive charged surface: 329.875  Negative charged surface: 296.861  Volume: 355.125
  Hydrophobic surface: 555.335  Hydrophilic surface: 71.401
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.