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NIH-ZINC04301964

 MMsINC code: MMs02534043
Type: Neutral
Formula: C21H37N3O6S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(O)=O)C
InChI:   InChI=1/C21H37N3O6S/c1-13(2)16(19(27)28)23-17(25)14-7-10-24(11-8-14)18(26)15(9-12-31-6)22-20(29)30-21(3,4)5/h13-16H,7-12H2,1-6H3,(H,22,29)(H,23,25)(H,27,28)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.608 g/mol  logS: -3.28981  SlogP: 2.0968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117027  Sterimol/B1: 2.99065  Sterimol/B2: 3.74406  Sterimol/B3: 6.70317
  Sterimol/B4: 8.03495  Sterimol/L: 19.1986 
 
 Surface and Volume Properties
  Accessible surface: 755.761  Positive charged surface: 511.393  Negative charged surface: 244.368  Volume: 439.625
  Hydrophobic surface: 460.535  Hydrophilic surface: 295.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02534044
NIH-ZINC04301964