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ASINEX-ZINC00414602

 MMsINC code: MMs00130584
Type: Neutral
Formula: C18H18N2O3S
SMILES:   S=C(NC1c2c(CC1O)cccc2)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H18N2O3S/c1-23-17(22)11-6-8-13(9-7-11)19-18(24)20-16-14-5-3-2-4-12(14)10-15(16)21/h2-9,15-16,21H,10H2,1H3,(H2,19,20,24)/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=125.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -4.77579  SlogP: 2.51337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629309  Sterimol/B1: 2.47719  Sterimol/B2: 4.95054  Sterimol/B3: 5.28632
  Sterimol/B4: 5.66358  Sterimol/L: 17.7985 
 
 Surface and Volume Properties
  Accessible surface: 593.747  Positive charged surface: 373.454  Negative charged surface: 220.293  Volume: 318.25
  Hydrophobic surface: 428.29  Hydrophilic surface: 165.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.