MMsINC Database Search


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MMsINC code: MMs02299715

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)\C=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H17NO4S/c1-20-15-10-7-13(11-16(15)21-2)4-3-12-5-8-14(9-6-12)22(17,18)19/h3-11H,1-2H3,(H2,17,18,19)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5892 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -4.58643	SlogP: 2.5216	Reactive groups: 0

Topological Properties
Globularity: 0.0161562	Sterimol/B1: 2.13605	Sterimol/B2: 2.93332	Sterimol/B3: 3.05133
Sterimol/B4: 7.47252	Sterimol/L: 18.1089

Surface and Volume Properties
Accessible surface: 571.047	Positive charged surface: 351.435	Negative charged surface: 219.612	Volume: 290.5
Hydrophobic surface: 421.912	Hydrophilic surface: 149.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02299716
NCID-ZINC01663215