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ENAMINE-ZINC03382628

 MMsINC code: MMs01407980
Type: Neutral
Formula: C20H28N4O2S2
SMILES:   s1c2CCC(Cc2cc1-c1nnc(SCC(=O)NCCOC)n1CC=C)CC
InChI:   InChI=1/C20H28N4O2S2/c1-4-9-24-19(17-12-15-11-14(5-2)6-7-16(15)28-17)22-23-20(24)27-13-18(25)21-8-10-26-3/h4,12,14H,1,5-11,13H2,2-3H3,(H,21,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=66.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.602 g/mol  logS: -6.73943  SlogP: 3.82854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163058  Sterimol/B1: 2.03565  Sterimol/B2: 3.11102  Sterimol/B3: 3.5098
  Sterimol/B4: 9.74676  Sterimol/L: 22.55 
 
 Surface and Volume Properties
  Accessible surface: 737.53  Positive charged surface: 529.998  Negative charged surface: 207.532  Volume: 403.5
  Hydrophobic surface: 546.848  Hydrophilic surface: 190.682
 
 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.