MMsINC Database Search


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

MMsINC code: MMs01680074

Type: Ionized
Formula: C₁₇H₁₈ClN₂O₅S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(=O)N(Cc1ccc(OC)cc1OC)C

InChI:

InChI=1/C17H18ClN2O5S/c1-20(10-12-4-6-13(24-2)9-15(12)25-3)17(21)11-5-7-14(18)16(8-11)26(19,22)23/h4-9H,10H2,1-3H3,(H-,19,22,23)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5538 kcal/mol

Physical Properties
Molecular Weight: 397.859 g/mol	logS: -4.27897	SlogP: 2.8674	Reactive groups: 0

Topological Properties
Globularity: 0.114955	Sterimol/B1: 2.6798	Sterimol/B2: 3.28621	Sterimol/B3: 5.88861
Sterimol/B4: 6.60261	Sterimol/L: 16.7587

Surface and Volume Properties
Accessible surface: 589.422	Positive charged surface: 341.234	Negative charged surface: 248.188	Volume: 343.75
Hydrophobic surface: 451.279	Hydrophilic surface: 138.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs01680073
ENAMINE-ZINC06589051