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ASINEX-ZINC00916815

 MMsINC code: MMs00218846
Type: Neutral
Formula: C24H28N4O2S
SMILES:   S=C(N(Cc1cc2cc(ccc2nc1O)CC)Cc1cccnc1)NCC1OCCC1
InChI:   InChI=1/C24H28N4O2S/c1-2-17-7-8-22-19(11-17)12-20(23(29)27-22)16-28(15-18-5-3-9-25-13-18)24(31)26-14-21-6-4-10-30-21/h3,5,7-9,11-13,21H,2,4,6,10,14-16H2,1H3,(H,26,31)(H,27,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.58 g/mol  logS: -5.45159  SlogP: 4.48627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140065  Sterimol/B1: 2.01872  Sterimol/B2: 4.69958  Sterimol/B3: 7.42356
  Sterimol/B4: 8.84816  Sterimol/L: 15.3755 
 
 Surface and Volume Properties
  Accessible surface: 738.381  Positive charged surface: 498.639  Negative charged surface: 234.847  Volume: 424.75
  Hydrophobic surface: 556.033  Hydrophilic surface: 182.348
 
 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.