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ENAMINE-ZINC03493743

 MMsINC code: MMs01472694
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2CCCCc2c2c1N=C(SC(C(=O)N)C)N(c1ccccc1OC)C2=O
InChI:   InChI=1/C20H21N3O3S2/c1-11(17(21)24)27-20-22-18-16(12-7-3-6-10-15(12)28-18)19(25)23(20)13-8-4-5-9-14(13)26-2/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H2,21,24)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=96.8453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -6.66713  SlogP: 3.89034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146693  Sterimol/B1: 2.78073  Sterimol/B2: 3.65806  Sterimol/B3: 6.20346
  Sterimol/B4: 9.50957  Sterimol/L: 15.3119 
 
 Surface and Volume Properties
  Accessible surface: 650.136  Positive charged surface: 431.144  Negative charged surface: 218.993  Volume: 370.375
  Hydrophobic surface: 491.638  Hydrophilic surface: 158.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.