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ASINEX-ZINC00625913

 MMsINC code: MMs00142479
Type: Neutral
Formula: C20H26N4O4S
SMILES:   S(CC(C)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccccc1C
InChI:   InChI=1/C20H26N4O4S/c1-12(2)11-29-20-21-17-16(18(26)22-19(27)23(17)4)24(20)9-14(25)10-28-15-8-6-5-7-13(15)3/h5-8,12,14,25H,9-11H2,1-4H3,(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)=22.6651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -4.95086  SlogP: 2.94552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853443  Sterimol/B1: 2.04668  Sterimol/B2: 6.51874  Sterimol/B3: 6.61032
  Sterimol/B4: 7.34845  Sterimol/L: 17.1512 
 
 Surface and Volume Properties
  Accessible surface: 706.881  Positive charged surface: 483.387  Negative charged surface: 223.494  Volume: 389.75
  Hydrophobic surface: 493.129  Hydrophilic surface: 213.752
 
 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.