MMsINC Database Search


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MMsINC code: MMs02915505

Type: Neutral
Formula: C₁₁H₉ClO₂S

SMILES:

Clc1c2c(sc1C(OC)=O)cc(cc2)C

InChI:

InChI=1/C11H9ClO2S/c1-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1649 kcal/mol

Physical Properties
Molecular Weight: 240.71 g/mol	logS: -4.62817	SlogP: 3.64972	Reactive groups: 0

Topological Properties
Globularity: 0.0102173	Sterimol/B1: 2.3772	Sterimol/B2: 2.51216	Sterimol/B3: 2.84219
Sterimol/B4: 5.65444	Sterimol/L: 14.0174

Surface and Volume Properties
Accessible surface: 427.6	Positive charged surface: 222.053	Negative charged surface: 200.511	Volume: 208.5
Hydrophobic surface: 392.623	Hydrophilic surface: 34.977

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.