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ASINEX-ZINC04161994

 MMsINC code: MMs00313077
Type: Neutral
Formula: C18H26N4O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCN(C)C)NC
InChI:   InChI=1/C18H26N4O2S/c1-19-18(25)22(9-5-8-21(2)3)12-14-10-13-6-7-15(24-4)11-16(13)20-17(14)23/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,19,25)(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -3.7362  SlogP: 1.7887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124302  Sterimol/B1: 2.13514  Sterimol/B2: 2.42744  Sterimol/B3: 5.60247
  Sterimol/B4: 10.447  Sterimol/L: 15.1945 
 
 Surface and Volume Properties
  Accessible surface: 610.024  Positive charged surface: 473.438  Negative charged surface: 136.586  Volume: 357.375
  Hydrophobic surface: 493.217  Hydrophilic surface: 116.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00313078
ASINEX-ZINC04161994