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ENAMINE-ZINC03495855

 MMsINC code: MMs01473834
Type: Neutral
Formula: C20H23N5O2S2
SMILES:   S(Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C20H23N5O2S2/c1-5-25-18-9-7-14(29(26,27)24(3)4)11-17(18)21-19(25)12-28-20-22-15-8-6-13(2)10-16(15)23-20/h6-11H,5,12H2,1-4H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.569 g/mol  logS: -6.05584  SlogP: 4.31632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443866  Sterimol/B1: 2.305  Sterimol/B2: 3.60234  Sterimol/B3: 4.46534
  Sterimol/B4: 8.2652  Sterimol/L: 21.1581 
 
 Surface and Volume Properties
  Accessible surface: 701.301  Positive charged surface: 454.034  Negative charged surface: 247.267  Volume: 391.25
  Hydrophobic surface: 514.888  Hydrophilic surface: 186.413
 
 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.