MMsINC Database Search


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MMsINC code: MMs02758336

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S1\C(=C\c2cc(OC)c(OCC)cc2)\C(=O)N(CC=C)C1=O

InChI:

InChI=1/C16H17NO4S/c1-4-8-17-15(18)14(22-16(17)19)10-11-6-7-12(21-5-2)13(9-11)20-3/h4,6-7,9-10H,1,5,8H2,2-3H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8112 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.90887	SlogP: 3.3162	Reactive groups: 0

Topological Properties
Globularity: 0.096369	Sterimol/B1: 2.51939	Sterimol/B2: 3.95256	Sterimol/B3: 4.17228
Sterimol/B4: 8.11359	Sterimol/L: 15.3432

Surface and Volume Properties
Accessible surface: 572.312	Positive charged surface: 361.884	Negative charged surface: 210.428	Volume: 295.625
Hydrophobic surface: 376.605	Hydrophilic surface: 195.707

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.