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ASINEX-ZINC04957413

 MMsINC code: MMs00413319
Type: Neutral
Formula: C20H26N4O4S
SMILES:   S(CCCC)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccccc1C
InChI:   InChI=1/C20H26N4O4S/c1-4-5-10-29-20-21-17-16(18(26)22-19(27)23(17)3)24(20)11-14(25)12-28-15-9-7-6-8-13(15)2/h6-9,14,25H,4-5,10-12H2,1-3H3,(H,22,26,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -5.26431  SlogP: 3.08962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078473  Sterimol/B1: 1.97795  Sterimol/B2: 4.16045  Sterimol/B3: 4.51618
  Sterimol/B4: 12.655  Sterimol/L: 17.5721 
 
 Surface and Volume Properties
  Accessible surface: 715.529  Positive charged surface: 497.15  Negative charged surface: 218.379  Volume: 391.5
  Hydrophobic surface: 511.109  Hydrophilic surface: 204.42
 
 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.