MMsINC Database Search


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MMsINC code: MMs00097153

Type: Neutral
Formula: C₁₁H₈ClNOS

SMILES:

Clc1cc(NC(=O)c2sccc2)ccc1

InChI:

InChI=1/C11H8ClNOS/c12-8-3-1-4-9(7-8)13-11(14)10-5-2-6-15-10/h1-7H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4713 kcal/mol

Physical Properties
Molecular Weight: 237.71 g/mol	logS: -3.89583	SlogP: 3.6538	Reactive groups: 0

Topological Properties
Globularity: 0.0140391	Sterimol/B1: 2.131	Sterimol/B2: 2.72623	Sterimol/B3: 3.01244
Sterimol/B4: 5.94746	Sterimol/L: 13.6296

Surface and Volume Properties
Accessible surface: 426.28	Positive charged surface: 165.977	Negative charged surface: 260.303	Volume: 205.125
Hydrophobic surface: 385.75	Hydrophilic surface: 40.53

Pharmacophoric Properties
Hydrogen bond donors: 1	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.