MMsINC Database Search


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MMsINC code: MMs00661935

Type: Neutral
Formula: C₁₉H₁₆ClNO₃S

SMILES:

Clc1cc2c(nc(O)c(SCC(OCC)=O)c2-c2ccccc2)cc1

InChI:

InChI=1/C19H16ClNO3S/c1-2-24-16(22)11-25-18-17(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-19(18)23/h3-10H,2,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3274 kcal/mol

Physical Properties
Molecular Weight: 373.86 g/mol	logS: -6.84018	SlogP: 4.916	Reactive groups: 1

Topological Properties
Globularity: 0.0945858	Sterimol/B1: 2.4158	Sterimol/B2: 4.65406	Sterimol/B3: 5.28857
Sterimol/B4: 6.96709	Sterimol/L: 17.195

Surface and Volume Properties
Accessible surface: 612.557	Positive charged surface: 332.432	Negative charged surface: 275.107	Volume: 333.25
Hydrophobic surface: 454.954	Hydrophilic surface: 157.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.