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NIH-ZINC04165239

 MMsINC code: MMs02532994
Type: Neutral
Formula: C21H30N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C21H30N2O6S/c1-15-4-3-5-19(16(15)2)22-20(24)14-29-21(25)17-6-8-18(9-7-17)30(26,27)23-10-12-28-13-11-23/h6-9,15-16,19H,3-5,10-14H2,1-2H3,(H,22,24)/t15-,16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.545 g/mol  logS: -4.33235  SlogP: 1.8052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448475  Sterimol/B1: 2.92295  Sterimol/B2: 3.67416  Sterimol/B3: 5.13477
  Sterimol/B4: 7.14429  Sterimol/L: 21.0549 
 
 Surface and Volume Properties
  Accessible surface: 719.39  Positive charged surface: 489.999  Negative charged surface: 229.391  Volume: 404.25
  Hydrophobic surface: 537.992  Hydrophilic surface: 181.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.