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ENAMINE-ZINC04549195

 MMsINC code: MMs01546903
Type: Neutral
Formula: C20H24N4O3S
SMILES:   S(C(C(=O)NCc1occc1)C)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H24N4O3S/c1-13(2)24-18(15-7-9-16(26-4)10-8-15)22-23-20(24)28-14(3)19(25)21-12-17-6-5-11-27-17/h5-11,13-14H,12H2,1-4H3,(H,21,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=85.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -6.91024  SlogP: 4.2865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409725  Sterimol/B1: 2.44092  Sterimol/B2: 3.45609  Sterimol/B3: 4.67343
  Sterimol/B4: 7.59874  Sterimol/L: 22.285 
 
 Surface and Volume Properties
  Accessible surface: 694.436  Positive charged surface: 419.934  Negative charged surface: 274.502  Volume: 380.125
  Hydrophobic surface: 523.651  Hydrophilic surface: 170.785
 
 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.