MMsINC Database Search


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MMsINC code: MMs01754388

Type: Ionized
Formula: C₁₄H₁₄NO₃S-

SMILES:

S(CC(=O)[O-])c1cc(nc2c1cc(OCC)cc2)C

InChI:

InChI=1/C14H15NO3S/c1-3-18-10-4-5-12-11(7-10)13(6-9(2)15-12)19-8-14(16)17/h4-7H,3,8H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1416 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -3.94209	SlogP: 1.78392	Reactive groups: 0

Topological Properties
Globularity: 0.028582	Sterimol/B1: 2.96277	Sterimol/B2: 3.07423	Sterimol/B3: 5.70962
Sterimol/B4: 6.13756	Sterimol/L: 14.0929

Surface and Volume Properties
Accessible surface: 515.265	Positive charged surface: 292.208	Negative charged surface: 218.235	Volume: 257.125
Hydrophobic surface: 348.896	Hydrophilic surface: 166.369

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:

MMs01754387
IBS-ZINC00552058