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ENAMINE-ZINC02624850

 MMsINC code: MMs01257963
Type: Neutral
Formula: C18H19N5O3S3
SMILES:   s1ccc(C#N)c1NC(=O)CSc1[nH]c2cc(S(=O)(=O)NCCCC)ccc2n1
InChI:   InChI=1/C18H19N5O3S3/c1-2-3-7-20-29(25,26)13-4-5-14-15(9-13)22-18(21-14)28-11-16(24)23-17-12(10-19)6-8-27-17/h4-6,8-9,20H,2-3,7,11H2,1H3,(H,21,22)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.58 g/mol  logS: -6.62227  SlogP: 3.30528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386773  Sterimol/B1: 2.54115  Sterimol/B2: 3.91778  Sterimol/B3: 4.78335
  Sterimol/B4: 8.58926  Sterimol/L: 22.2184 
 
 Surface and Volume Properties
  Accessible surface: 733.558  Positive charged surface: 404.011  Negative charged surface: 329.546  Volume: 384
  Hydrophobic surface: 423.539  Hydrophilic surface: 310.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.