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MMsINC code: MMs01983070

Type: Neutral
Formula: C₁₈H₁₄ClNO₄S

SMILES:

Clc1cccc(N2C(=O)C(Sc3ccccc3C(O)=O)CC2=O)c1C

InChI:

InChI=1/C18H14ClNO4S/c1-10-12(19)6-4-7-13(10)20-16(21)9-15(17(20)22)25-14-8-3-2-5-11(14)18(23)24/h2-8,15H,9H2,1H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.619 kcal/mol

Physical Properties
Molecular Weight: 375.832 g/mol	logS: -5.57895	SlogP: 3.77082	Reactive groups: 0

Topological Properties
Globularity: 0.202167	Sterimol/B1: 2.62577	Sterimol/B2: 3.79528	Sterimol/B3: 6.47423
Sterimol/B4: 6.59423	Sterimol/L: 14.5132

Surface and Volume Properties
Accessible surface: 566.865	Positive charged surface: 274.814	Negative charged surface: 292.051	Volume: 317.5
Hydrophobic surface: 414.56	Hydrophilic surface: 152.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01983071
IFLAB-ZINC01060694