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ASINEX-ZINC00880083

 MMsINC code: MMs00205506
Type: Neutral
Formula: C21H29N3O3S
SMILES:   S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CC1OCCC1)NCC(C)C
InChI:   InChI=1/C21H29N3O3S/c1-14(2)11-22-21(28)24(13-18-5-4-8-27-18)12-16-9-15-10-17(26-3)6-7-19(15)23-20(16)25/h6-7,9-10,14,18H,4-5,8,11-13H2,1-3H3,(H,22,28)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -5.06231  SlogP: 3.0422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109976  Sterimol/B1: 2.30055  Sterimol/B2: 3.22764  Sterimol/B3: 6.86362
  Sterimol/B4: 8.94274  Sterimol/L: 18.1388 
 
 Surface and Volume Properties
  Accessible surface: 685.871  Positive charged surface: 503.081  Negative charged surface: 182.789  Volume: 394.25
  Hydrophobic surface: 534.766  Hydrophilic surface: 151.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.