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ENAMINE-ZINC02423739

 MMsINC code: MMs01250885
Type: Neutral
Formula: C19H16Cl2N2O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(N3CCOCC3)cc1)cc(Cl)cc2
InChI:   InChI=1/C19H16Cl2N2O2S/c20-12-1-6-15-16(11-12)26-18(17(15)21)19(24)22-13-2-4-14(5-3-13)23-7-9-25-10-8-23/h1-6,11H,7-10H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.321 g/mol  logS: -6.69569  SlogP: 5.297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212607  Sterimol/B1: 3.13533  Sterimol/B2: 3.50841  Sterimol/B3: 3.61987
  Sterimol/B4: 4.82231  Sterimol/L: 20.5791 
 
 Surface and Volume Properties
  Accessible surface: 622.383  Positive charged surface: 319.31  Negative charged surface: 298.172  Volume: 346.5
  Hydrophobic surface: 567.377  Hydrophilic surface: 55.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.