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ASINEX-ZINC04858940

 MMsINC code: MMs00386295
Type: Neutral
Formula: C21H24N4OS
SMILES:   S=C(Nc1cc(OC)ccc1)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C21H24N4OS/c1-14-8-9-18-19(11-14)24-20(23-18)15-5-4-10-25(13-15)21(27)22-16-6-3-7-17(12-16)26-2/h3,6-9,11-12,15H,4-5,10,13H2,1-2H3,(H,22,27)(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.80791  SlogP: 4.45632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377368  Sterimol/B1: 3.91592  Sterimol/B2: 4.33873  Sterimol/B3: 4.35804
  Sterimol/B4: 5.17039  Sterimol/L: 21.6419 
 
 Surface and Volume Properties
  Accessible surface: 669.816  Positive charged surface: 428.806  Negative charged surface: 241.011  Volume: 368.625
  Hydrophobic surface: 542.662  Hydrophilic surface: 127.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.