MMsINC Database Search


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MMsINC code: MMs00660574

Type: Neutral
Formula: C₁₂H₁₀ClNO₂S

SMILES:

Clc1ccc(cc1)\C=C/1\SC(=O)N(CC)C\1=O

InChI:

InChI=1/C12H10ClNO2S/c1-2-14-11(15)10(17-12(14)16)7-8-3-5-9(13)6-4-8/h3-7H,2H2,1H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8692 kcal/mol

Physical Properties
Molecular Weight: 267.736 g/mol	logS: -4.04617	SlogP: 3.3962	Reactive groups: 0

Topological Properties
Globularity: 0.0295726	Sterimol/B1: 2.27548	Sterimol/B2: 3.55307	Sterimol/B3: 3.55812
Sterimol/B4: 4.63473	Sterimol/L: 15.5169

Surface and Volume Properties
Accessible surface: 458.775	Positive charged surface: 205.508	Negative charged surface: 253.267	Volume: 231.25
Hydrophobic surface: 329.83	Hydrophilic surface: 128.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.