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ASINEX-ZINC00850893

 MMsINC code: MMs00192461
Type: Neutral
Formula: C18H22N4O4S
SMILES:   S(CC)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccccc1C
InChI:   InChI=1/C18H22N4O4S/c1-4-27-18-19-15-14(16(24)20-17(25)21(15)3)22(18)9-12(23)10-26-13-8-6-5-7-11(13)2/h5-8,12,23H,4,9-10H2,1-3H3,(H,20,24,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.464 g/mol  logS: -4.54732  SlogP: 2.30942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866372  Sterimol/B1: 1.969  Sterimol/B2: 4.21837  Sterimol/B3: 4.51287
  Sterimol/B4: 10.7059  Sterimol/L: 17.5797 
 
 Surface and Volume Properties
  Accessible surface: 656.233  Positive charged surface: 448.229  Negative charged surface: 208.004  Volume: 357.75
  Hydrophobic surface: 450.462  Hydrophilic surface: 205.771
 
 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.