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ENAMINE-ZINC05571220

 MMsINC code: MMs01623852
Type: Neutral
Formula: C21H30N2O4S
SMILES:   S(CC(=O)N(C)C1CCCCC1)CC(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C21H30N2O4S/c1-16(17-9-5-3-6-10-17)22-19(24)13-27-21(26)15-28-14-20(25)23(2)18-11-7-4-8-12-18/h3,5-6,9-10,16,18H,4,7-8,11-15H2,1-2H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.547 g/mol  logS: -4.79599  SlogP: 3.0268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0223224  Sterimol/B1: 2.14398  Sterimol/B2: 2.3948  Sterimol/B3: 4.83663
  Sterimol/B4: 6.14837  Sterimol/L: 24.8402 
 
 Surface and Volume Properties
  Accessible surface: 752.589  Positive charged surface: 510.336  Negative charged surface: 242.253  Volume: 398.25
  Hydrophobic surface: 590.541  Hydrophilic surface: 162.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.