MMsINC Database Search


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MMsINC code: MMs01637684

Type: Neutral
Formula: C₂₁H₁₈NO₃S+

SMILES:

s1c2c([n+](C)c1\C=C\1/C=C(Oc3c/1cccc3)C(OCC)=O)cccc2

InChI:

InChI=1/C21H18NO3S/c1-3-24-21(23)18-12-14(15-8-4-6-10-17(15)25-18)13-20-22(2)16-9-5-7-11-19(16)26-20/h4-13H,3H2,1-2H3/q+1/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.679 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.85448	SlogP: 4.465	Reactive groups: 0

Topological Properties
Globularity: 0.0390491	Sterimol/B1: 3.397	Sterimol/B2: 3.85939	Sterimol/B3: 4.97623
Sterimol/B4: 5.53518	Sterimol/L: 19.1016

Surface and Volume Properties
Accessible surface: 614.52	Positive charged surface: 381.483	Negative charged surface: 233.037	Volume: 340.375
Hydrophobic surface: 519.965	Hydrophilic surface: 94.555

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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.