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ASINEX-ZINC00850082

 MMsINC code: MMs00192001
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(CCC(C)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1c2c(ccc1)cccc2
InChI:   InChI=1/C24H28N4O4S/c1-15(2)11-12-33-24-25-21-20(22(30)26-23(31)27(21)3)28(24)13-17(29)14-32-19-10-6-8-16-7-4-5-9-18(16)19/h4-10,15,17,29H,11-14H2,1-3H3,(H,26,30,31)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -7.49694  SlogP: 4.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941409  Sterimol/B1: 3.74639  Sterimol/B2: 3.99591  Sterimol/B3: 6.02667
  Sterimol/B4: 10.8794  Sterimol/L: 18.2089 
 
 Surface and Volume Properties
  Accessible surface: 779.823  Positive charged surface: 507.642  Negative charged surface: 262.139  Volume: 437.375
  Hydrophobic surface: 552.484  Hydrophilic surface: 227.339
 
 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.