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ENAMINE-ZINC06153494

 MMsINC code: MMs01658938
Type: Neutral
Formula: C19H19ClN4O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H19ClN4O3S/c20-14-9-8-13(12-17(14)28(26,27)24-10-4-1-5-11-24)18(25)23-19-21-15-6-2-3-7-16(15)22-19/h2-3,6-9,12H,1,4-5,10-11H2,(H2,21,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.905 g/mol  logS: -5.77831  SlogP: 3.6432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285598  Sterimol/B1: 2.83961  Sterimol/B2: 3.60936  Sterimol/B3: 4.14653
  Sterimol/B4: 7.10863  Sterimol/L: 20.0333 
 
 Surface and Volume Properties
  Accessible surface: 639.771  Positive charged surface: 354.67  Negative charged surface: 285.101  Volume: 358.375
  Hydrophobic surface: 489.86  Hydrophilic surface: 149.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.