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ANALYTICONDISCOVERY-ZINC03838914

 MMsINC code: MMs00026282
Type: Neutral
Formula: C21H36N4O5S
SMILES:   S(CC(=O)N1CC(NC(=O)NC2CCCCC2)CC1C(=O)NC(C(C)C)C(OC)=O)C
InChI:   InChI=1/C21H36N4O5S/c1-13(2)18(20(28)30-3)24-19(27)16-10-15(11-25(16)17(26)12-31-4)23-21(29)22-14-8-6-5-7-9-14/h13-16,18H,5-12H2,1-4H3,(H,24,27)(H2,22,23,29)/t15-,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.608 g/mol  logS: -3.79603  SlogP: 1.2646  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0571551  Sterimol/B1: 2.31609  Sterimol/B2: 3.62104  Sterimol/B3: 5.95502
  Sterimol/B4: 10.3571  Sterimol/L: 21.684 
 
 Surface and Volume Properties
  Accessible surface: 790.986  Positive charged surface: 587.264  Negative charged surface: 203.722  Volume: 440.25
  Hydrophobic surface: 588.358  Hydrophilic surface: 202.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.