MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00850105

Type: Ionized
Formula: C₁₆H₁₄NO₄S-

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO4S/c1-11-10-13-4-2-3-5-15(13)17(11)22(20,21)14-8-6-12(7-9-14)16(18)19/h2-9,11H,10H2,1H3,(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9574 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.86323	SlogP: 1.18997	Reactive groups: 0

Topological Properties
Globularity: 0.192036	Sterimol/B1: 2.21879	Sterimol/B2: 2.73667	Sterimol/B3: 5.73279
Sterimol/B4: 7.05526	Sterimol/L: 13.625

Surface and Volume Properties
Accessible surface: 500.058	Positive charged surface: 240.351	Negative charged surface: 259.707	Volume: 281.75
Hydrophobic surface: 337.046	Hydrophilic surface: 163.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00850104
CHEMDIV-ZINC00419988