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ASINEX-ZINC00895606

 MMsINC code: MMs00211170
Type: Neutral
Formula: C25H29N3O4S
SMILES:   S=C(Nc1cc(ccc1)C)N(Cc1cc2cc(OC)c(OC)cc2nc1O)CC1OCCC1
InChI:   InChI=1/C25H29N3O4S/c1-16-6-4-7-19(10-16)26-25(33)28(15-20-8-5-9-32-20)14-18-11-17-12-22(30-2)23(31-3)13-21(17)27-24(18)29/h4,6-7,10-13,20H,5,8-9,14-15H2,1-3H3,(H,26,33)(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.59 g/mol  logS: -6.35123  SlogP: 4.91042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104945  Sterimol/B1: 2.19762  Sterimol/B2: 2.94004  Sterimol/B3: 6.00213
  Sterimol/B4: 10.9065  Sterimol/L: 17.4621 
 
 Surface and Volume Properties
  Accessible surface: 763.636  Positive charged surface: 553.236  Negative charged surface: 204.431  Volume: 445.875
  Hydrophobic surface: 634.458  Hydrophilic surface: 129.178
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.