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ENAMINE-ZINC03493745

 MMsINC code: MMs01472696
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-/m1/s1

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Potential Energy
Epot(MMFF94)=96.5099 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: 0.147361  Sterimol/B1: 3.36399  Sterimol/B2: 3.97723  Sterimol/B3: 5.84639
  Sterimol/B4: 9.16511  Sterimol/L: 15.3231 
 
 Surface and Volume Properties
  Accessible surface: 650.5  Positive charged surface: 431.358  Negative charged surface: 219.141  Volume: 369.875
  Hydrophobic surface: 487.959  Hydrophilic surface: 162.541
 
 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.