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ASINEX-ZINC00879791

 MMsINC code: MMs00205380
Type: Neutral
Formula: C22H29N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)C1CCCC1)NCC1OCCC1
InChI:   InChI=1/C22H29N3O3S/c1-27-18-9-8-15-11-16(21(26)24-20(15)12-18)14-25(17-5-2-3-6-17)22(29)23-13-19-7-4-10-28-19/h8-9,11-12,17,19H,2-7,10,13-14H2,1H3,(H,23,29)(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -5.28748  SlogP: 3.3288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968607  Sterimol/B1: 2.11557  Sterimol/B2: 3.35316  Sterimol/B3: 5.87173
  Sterimol/B4: 9.40681  Sterimol/L: 18.0884 
 
 Surface and Volume Properties
  Accessible surface: 665.292  Positive charged surface: 488.581  Negative charged surface: 176.711  Volume: 395.5
  Hydrophobic surface: 552.812  Hydrophilic surface: 112.48
 
 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.