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IBS-ZINC04116434

 MMsINC code: MMs01881106
Type: Neutral
Formula: C23H26N2O2S
SMILES:   s1cccc1C(=O)\C=C\c1c2c(n(c1)CC(O)CN1CCCCC1)cccc2
InChI:   InChI=1/C23H26N2O2S/c26-19(16-24-12-4-1-5-13-24)17-25-15-18(20-7-2-3-8-21(20)25)10-11-22(27)23-9-6-14-28-23/h2-3,6-11,14-15,19,26H,1,4-5,12-13,16-17H2/b11-10+/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=76.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.539 g/mol  logS: -4.40359  SlogP: 4.7121  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0569159  Sterimol/B1: 2.39395  Sterimol/B2: 2.98513  Sterimol/B3: 4.57002
  Sterimol/B4: 11.891  Sterimol/L: 18.3509 
 
 Surface and Volume Properties
  Accessible surface: 696.731  Positive charged surface: 404.554  Negative charged surface: 286.333  Volume: 390.375
  Hydrophobic surface: 623.086  Hydrophilic surface: 73.645
 
 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


MMs01881107
IBS-ZINC04116434