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CHEMDIV-ZINC03957700

 MMsINC code: MMs00921655
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(=O)NC1CCCC1)c1ccccc1
InChI:   InChI=1/C19H20N4O3S2/c24-19(20-14-9-4-5-10-14)17(13-7-2-1-3-8-13)23-28(25,26)16-12-6-11-15-18(16)22-27-21-15/h1-3,6-8,11-12,14,17,23H,4-5,9-10H2,(H,20,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=120.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -4.629  SlogP: 2.8652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132599  Sterimol/B1: 2.48265  Sterimol/B2: 3.4342  Sterimol/B3: 5.97234
  Sterimol/B4: 8.1285  Sterimol/L: 15.8555 
 
 Surface and Volume Properties
  Accessible surface: 585.111  Positive charged surface: 355.498  Negative charged surface: 229.613  Volume: 357.25
  Hydrophobic surface: 411.795  Hydrophilic surface: 173.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.