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PUBCHEM-ZINC06756703

 MMsINC code: MMs03852522
Type: Neutral
Formula: C22H29N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCCC)CC1OCCC1
InChI:   InChI=1/C22H29N3O3S/c1-2-3-4-6-17-8-10-18(11-9-17)21(27)25(15-19-7-5-13-28-19)16-20(26)24-22-23-12-14-29-22/h8-12,14,19H,2-7,13,15-16H2,1H3,(H,23,24,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=100.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -6.12264  SlogP: 4.13567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098915  Sterimol/B1: 3.05236  Sterimol/B2: 4.04608  Sterimol/B3: 5.81216
  Sterimol/B4: 9.9115  Sterimol/L: 18.3844 
 
 Surface and Volume Properties
  Accessible surface: 736.936  Positive charged surface: 512.219  Negative charged surface: 224.717  Volume: 405.5
  Hydrophobic surface: 620.096  Hydrophilic surface: 116.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.