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ENAMINE-ZINC04997309

 MMsINC code: MMs01573836
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1c(nnc1SC(C(=O)NCc1ccc(OC)cc1)C)NCc1ccccc1
InChI:   InChI=1/C20H22N4O2S2/c1-14(18(25)21-12-16-8-10-17(26-2)11-9-16)27-20-24-23-19(28-20)22-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,21,25)(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=65.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -6.82865  SlogP: 4.4886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027753  Sterimol/B1: 2.84943  Sterimol/B2: 2.85056  Sterimol/B3: 4.89608
  Sterimol/B4: 6.98769  Sterimol/L: 23.905 
 
 Surface and Volume Properties
  Accessible surface: 733.151  Positive charged surface: 429.679  Negative charged surface: 303.471  Volume: 385
  Hydrophobic surface: 562.73  Hydrophilic surface: 170.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.