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ENAMINE-ZINC03354178

 MMsINC code: MMs01391528
Type: Neutral
Formula: C19H16ClN5O4S
SMILES:   Clc1ccc(cc1)C(=O)NCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChI:   InChI=1/C19H16ClN5O4S/c20-14-4-2-13(3-5-14)18(27)23-12-17(26)24-15-6-8-16(9-7-15)30(28,29)25-19-21-10-1-11-22-19/h1-11H,12H2,(H,23,27)(H,24,26)(H,21,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.887 g/mol  logS: -5.42817  SlogP: 2.2993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022653  Sterimol/B1: 2.46476  Sterimol/B2: 2.96039  Sterimol/B3: 4.42586
  Sterimol/B4: 7.21623  Sterimol/L: 22.0725 
 
 Surface and Volume Properties
  Accessible surface: 684.739  Positive charged surface: 361.458  Negative charged surface: 323.28  Volume: 370.875
  Hydrophobic surface: 477.497  Hydrophilic surface: 207.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.