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ENAMINE-ZINC02638451

 MMsINC code: MMs01267223
Type: Neutral
Formula: C20H21N5O3S3
SMILES:   s1c(nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1
InChI:   InChI=1/C20H21N5O3S3/c26-18(14-29-20-24-23-19(30-20)22-15-6-2-1-3-7-15)21-16-8-10-17(11-9-16)31(27,28)25-12-4-5-13-25/h1-3,6-11H,4-5,12-14H2,(H,21,26)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.618 g/mol  logS: -7.02892  SlogP: 3.797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281301  Sterimol/B1: 2.59754  Sterimol/B2: 3.94485  Sterimol/B3: 4.34147
  Sterimol/B4: 6.85705  Sterimol/L: 24.1823 
 
 Surface and Volume Properties
  Accessible surface: 749.369  Positive charged surface: 416.296  Negative charged surface: 333.073  Volume: 411.5
  Hydrophobic surface: 547.347  Hydrophilic surface: 202.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.