MMsINC Database Search


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MMsINC code: MMs00988671

Type: Neutral
Formula: C₁₅H₁₂ClNO₂S

SMILES:

Clc1ccccc1Cn1c2c(scc2)cc1C(OC)=O

InChI:

InChI=1/C15H12ClNO2S/c1-19-15(18)13-8-14-12(6-7-20-14)17(13)9-10-4-2-3-5-11(10)16/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2571 kcal/mol

Physical Properties
Molecular Weight: 305.785 g/mol	logS: -4.22818	SlogP: 4.4575	Reactive groups: 0

Topological Properties
Globularity: 0.152628	Sterimol/B1: 3.03496	Sterimol/B2: 3.31542	Sterimol/B3: 3.94849
Sterimol/B4: 7.61992	Sterimol/L: 12.4328

Surface and Volume Properties
Accessible surface: 481.489	Positive charged surface: 237.354	Negative charged surface: 244.135	Volume: 268.75
Hydrophobic surface: 433.028	Hydrophilic surface: 48.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.