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ASINEX-ZINC00891262

 MMsINC code: MMs00209486
Type: Neutral
Formula: C24H24ClN3O4S
SMILES:   Clc1cc(NC(=S)N(Cc2cc3c(nc2O)cc2OCCOc2c3)CC2OCCC2)ccc1
InChI:   InChI=1/C24H24ClN3O4S/c25-17-3-1-4-18(11-17)26-24(33)28(14-19-5-2-6-30-19)13-16-9-15-10-21-22(32-8-7-31-21)12-20(15)27-23(16)29/h1,3-4,9-12,19H,2,5-8,13-14H2,(H,26,33)(H,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.992 g/mol  logS: -6.76044  SlogP: 5.0094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718746  Sterimol/B1: 3.02229  Sterimol/B2: 3.30523  Sterimol/B3: 5.87953
  Sterimol/B4: 9.89485  Sterimol/L: 18.2848 
 
 Surface and Volume Properties
  Accessible surface: 735.792  Positive charged surface: 466.515  Negative charged surface: 263.989  Volume: 431
  Hydrophobic surface: 600.35  Hydrophilic surface: 135.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.