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CHEMDIV-ZINC06771516

 MMsINC code: MMs01019295
Type: Neutral
Formula: C18H24N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1cc(ccc1)C)c1nc[nH]c1
InChI:   InChI=1/C18H24N4O3S/c1-14-3-2-4-15(11-14)5-8-20-18(23)16-6-9-22(10-7-16)26(24,25)17-12-19-13-21-17/h2-4,11-13,16H,5-10H2,1H3,(H,19,21)(H,20,23)

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Potential Energy
Epot(MMFF94)=64.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -2.99864  SlogP: 1.47769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394887  Sterimol/B1: 2.43054  Sterimol/B2: 2.62479  Sterimol/B3: 5.01286
  Sterimol/B4: 5.44415  Sterimol/L: 20.7645 
 
 Surface and Volume Properties
  Accessible surface: 653.56  Positive charged surface: 439.201  Negative charged surface: 214.359  Volume: 351.25
  Hydrophobic surface: 497.255  Hydrophilic surface: 156.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.