MMsINC Database Search


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MMsINC code: MMs03316501

Type: Ionized
Formula: C₁₇H₁₄NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1c2c(ccc1OCC)cccc2

InChI:

InChI=1/C17H15NO3S/c1-3-21-13-9-8-11-6-4-5-7-12(11)14(13)16-18-10(2)15(22-16)17(19)20/h4-9H,3H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4154 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -5.8918	SlogP: 3.03392	Reactive groups: 0

Topological Properties
Globularity: 0.0924397	Sterimol/B1: 2.57788	Sterimol/B2: 3.64764	Sterimol/B3: 4.55269
Sterimol/B4: 9.57518	Sterimol/L: 13.5376

Surface and Volume Properties
Accessible surface: 545.207	Positive charged surface: 291.671	Negative charged surface: 241.862	Volume: 286.75
Hydrophobic surface: 432.469	Hydrophilic surface: 112.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs03316500
PUBCHEM-ZINC05592399