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MAYBRIDGE-ZINC01033296

 MMsINC code: MMs02150195
Type: Neutral
Formula: C19H24ClN5O3S
SMILES:   Clc1cc(NC(=O)C)ccc1S(=O)(=O)N1CCN(CC1)c1ncc(cn1)CCC
InChI:   InChI=1/C19H24ClN5O3S/c1-3-4-15-12-21-19(22-13-15)24-7-9-25(10-8-24)29(27,28)18-6-5-16(11-17(18)20)23-14(2)26/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.952 g/mol  logS: -4.80828  SlogP: 2.55177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822895  Sterimol/B1: 3.3253  Sterimol/B2: 3.46401  Sterimol/B3: 4.74363
  Sterimol/B4: 9.21333  Sterimol/L: 17.3787 
 
 Surface and Volume Properties
  Accessible surface: 682.101  Positive charged surface: 458.978  Negative charged surface: 223.123  Volume: 386.375
  Hydrophobic surface: 521.626  Hydrophilic surface: 160.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.