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CHEMDIV-ZINC06489848

 MMsINC code: MMs00998809
Type: Neutral
Formula: C18H19N5O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCC(CC1)C(=O)NCc1ncccc1
InChI:   InChI=1/C18H19N5O3S2/c24-18(20-12-14-4-1-2-9-19-14)13-7-10-23(11-8-13)28(25,26)16-6-3-5-15-17(16)22-27-21-15/h1-6,9,13H,7-8,10-12H2,(H,20,24)

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Potential Energy
Epot(MMFF94)=54.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.514 g/mol  logS: -2.9523  SlogP: 2.0698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624854  Sterimol/B1: 2.61134  Sterimol/B2: 3.93012  Sterimol/B3: 5.27846
  Sterimol/B4: 5.74568  Sterimol/L: 18.4233 
 
 Surface and Volume Properties
  Accessible surface: 643.634  Positive charged surface: 419.21  Negative charged surface: 224.424  Volume: 355.875
  Hydrophobic surface: 438.281  Hydrophilic surface: 205.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.