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SPECS-ZINC02178615

 MMsINC code: MMs03936091
Type: Neutral
Formula: C19H23N3O5S
SMILES:   s1cc(C)c(C(OC)=O)c1N\C=C/1\C(=O)N(CCCC)C(=O)N(CC=C)C\1=O
InChI:   InChI=1/C19H23N3O5S/c1-5-7-9-22-17(24)13(16(23)21(8-6-2)19(22)26)10-20-15-14(18(25)27-4)12(3)11-28-15/h6,10-11,20H,2,5,7-9H2,1,3-4H3/b13-10-

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Potential Energy
Epot(MMFF94)=24.6102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.475 g/mol  logS: -4.23641  SlogP: 2.91582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423333  Sterimol/B1: 2.20788  Sterimol/B2: 2.48151  Sterimol/B3: 4.45512
  Sterimol/B4: 10.4915  Sterimol/L: 16.9359 
 
 Surface and Volume Properties
  Accessible surface: 691.755  Positive charged surface: 428.108  Negative charged surface: 263.647  Volume: 371.75
  Hydrophobic surface: 510.153  Hydrophilic surface: 181.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.