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IBS-ZINC05427497

 MMsINC code: MMs01946609
Type: Neutral
Formula: C21H24N2O3S
SMILES:   s1c(ccc1C)C(=O)CC1(O)c2c(N(CN3CCCCC3)C1=O)cccc2
InChI:   InChI=1/C21H24N2O3S/c1-15-9-10-19(27-15)18(24)13-21(26)16-7-3-4-8-17(16)23(20(21)25)14-22-11-5-2-6-12-22/h3-4,7-10,26H,2,5-6,11-14H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=70.5522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -3.85961  SlogP: 3.61862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166325  Sterimol/B1: 2.29588  Sterimol/B2: 4.1358  Sterimol/B3: 5.99965
  Sterimol/B4: 8.19931  Sterimol/L: 15.479 
 
 Surface and Volume Properties
  Accessible surface: 632.305  Positive charged surface: 398.681  Negative charged surface: 233.624  Volume: 366.375
  Hydrophobic surface: 552.321  Hydrophilic surface: 79.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.