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ASINEX-ZINC00678546

 MMsINC code: MMs00148561
Type: Neutral
Formula: C20H26N4O4S
SMILES:   S(C(C)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccc(cc1)CC
InChI:   InChI=1/C20H26N4O4S/c1-5-13-6-8-15(9-7-13)28-11-14(25)10-24-16-17(21-20(24)29-12(2)3)23(4)19(27)22-18(16)26/h6-9,12,14,25H,5,10-11H2,1-4H3,(H,22,26,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -5.7032  SlogP: 2.95187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039705  Sterimol/B1: 3.26612  Sterimol/B2: 4.33722  Sterimol/B3: 5.42912
  Sterimol/B4: 7.2733  Sterimol/L: 19.7156 
 
 Surface and Volume Properties
  Accessible surface: 704.172  Positive charged surface: 474.384  Negative charged surface: 229.789  Volume: 389.5
  Hydrophobic surface: 465.608  Hydrophilic surface: 238.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.