MMsINC Database Search


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MMsINC code: MMs00682696

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂S

SMILES:

Clc1cc2c(nc(SCC(OCC)=O)nc2-c2ccccc2)cc1

InChI:

InChI=1/C18H15ClN2O2S/c1-2-23-16(22)11-24-18-20-15-9-8-13(19)10-14(15)17(21-18)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8508 kcal/mol

Physical Properties
Molecular Weight: 358.849 g/mol	logS: -7.62241	SlogP: 4.6054	Reactive groups: 1

Topological Properties
Globularity: 0.0187176	Sterimol/B1: 2.85503	Sterimol/B2: 2.93901	Sterimol/B3: 5.13618
Sterimol/B4: 6.31386	Sterimol/L: 18.6425

Surface and Volume Properties
Accessible surface: 621.551	Positive charged surface: 321.919	Negative charged surface: 291.356	Volume: 321.25
Hydrophobic surface: 484.872	Hydrophilic surface: 136.679

Pharmacophoric Properties
Hydrogen bond donors: 0	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.