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ENAMINE-ZINC06079298

 MMsINC code: MMs01653081
Type: Neutral
Formula: C21H27N5O2S
SMILES:   S(CC(=O)NCCCC)c1nnc(n1CC1OCCC1)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H27N5O2S/c1-2-3-10-22-19(27)14-29-21-25-24-20(26(21)13-15-7-6-11-28-15)17-12-23-18-9-5-4-8-16(17)18/h4-5,8-9,12,15,23H,2-3,6-7,10-11,13-14H2,1H3,(H,22,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.546 g/mol  logS: -6.38788  SlogP: 3.8802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485592  Sterimol/B1: 3.69219  Sterimol/B2: 4.36337  Sterimol/B3: 4.73368
  Sterimol/B4: 7.21544  Sterimol/L: 21.7418 
 
 Surface and Volume Properties
  Accessible surface: 727.969  Positive charged surface: 505.894  Negative charged surface: 219.74  Volume: 396.25
  Hydrophobic surface: 547.135  Hydrophilic surface: 180.834
 
 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.