MMsINC Database Search


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MMsINC code: MMs01998005

Type: Neutral
Formula: C₁₁H₉ClN₂OS

SMILES:

Clc1sc(cc1)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C11H9ClN2OS/c1-7-4-5-13-10(6-7)14-11(15)8-2-3-9(12)16-8/h2-6H,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1831 kcal/mol

Physical Properties
Molecular Weight: 252.725 g/mol	logS: -3.73413	SlogP: 3.35722	Reactive groups: 0

Topological Properties
Globularity: 0.00532404	Sterimol/B1: 2.30823	Sterimol/B2: 2.52367	Sterimol/B3: 3.08097
Sterimol/B4: 5.73993	Sterimol/L: 15.073

Surface and Volume Properties
Accessible surface: 455.938	Positive charged surface: 218.282	Negative charged surface: 237.656	Volume: 216.125
Hydrophobic surface: 396.919	Hydrophilic surface: 59.019

Pharmacophoric Properties
Hydrogen bond donors: 1	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.