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ASINEX-ZINC00879745

 MMsINC code: MMs00205344
Type: Neutral
Formula: C21H29N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CC1OCCC1)NCC(C)C
InChI:   InChI=1/C21H29N3O3S/c1-14(2)11-22-21(28)24(13-18-5-4-8-27-18)12-16-9-15-6-7-17(26-3)10-19(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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7984 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: 0.187094  Sterimol/B1: 2.27876  Sterimol/B2: 4.05086  Sterimol/B3: 5.41009
  Sterimol/B4: 8.54846  Sterimol/L: 17.1027 
 
 Surface and Volume Properties
  Accessible surface: 657.079  Positive charged surface: 473.67  Negative charged surface: 183.408  Volume: 392.375
  Hydrophobic surface: 509.93  Hydrophilic surface: 147.149
 
 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.