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MMsINC code: MMs01722867

Type: Tautomer
Formula: C₁₈H₁₅NO₃S

SMILES:

s1c2c(nc1/C(=C\c1cc(O)ccc1)/CCC(O)=O)cccc2

InChI:

InChI=1/C18H15NO3S/c20-14-5-3-4-12(11-14)10-13(8-9-17(21)22)18-19-15-6-1-2-7-16(15)23-18/h1-7,10-11,20H,8-9H2,(H,21,22)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.585 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -3.55641	SlogP: 4.4073	Reactive groups: 0

Topological Properties
Globularity: 0.0329989	Sterimol/B1: 2.45781	Sterimol/B2: 3.3997	Sterimol/B3: 4.01038
Sterimol/B4: 7.80951	Sterimol/L: 16.2034

Surface and Volume Properties
Accessible surface: 560.651	Positive charged surface: 299.33	Negative charged surface: 261.321	Volume: 299.375
Hydrophobic surface: 391.755	Hydrophilic surface: 168.896

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Parent related molecule:

MMs01722866
ENAMINE-ZINC07141208