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MMsINC code: MMs01262661

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₅S₂

SMILES:

Clc1ccc(cc1)\C=C(/Sc1oc2c(n1)cc(S(=O)(=O)N(C)C)cc2)\C(O)=O

InChI:

InChI=1/C18H15ClN2O5S2/c1-21(2)28(24,25)13-7-8-15-14(10-13)20-18(26-15)27-16(17(22)23)9-11-3-5-12(19)6-4-11/h3-10H,1-2H3,(H,22,23)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4178 kcal/mol

Physical Properties
Molecular Weight: 438.912 g/mol	logS: -6.62099	SlogP: 3.9493	Reactive groups: 0

Topological Properties
Globularity: 0.0639789	Sterimol/B1: 3.43006	Sterimol/B2: 3.64534	Sterimol/B3: 4.48127
Sterimol/B4: 5.23187	Sterimol/L: 19.4421

Surface and Volume Properties
Accessible surface: 667.211	Positive charged surface: 350.301	Negative charged surface: 316.91	Volume: 360.125
Hydrophobic surface: 510	Hydrophilic surface: 157.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01262662
ENAMINE-ZINC02631580