MMsINC Database Search


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MMsINC code: MMs02657697

Type: Neutral
Formula: C₁₁H₆ClNS

SMILES:

Clc1nccc2sc3c(c12)cccc3

InChI:

InChI=1/C11H6ClNS/c12-11-10-7-3-1-2-4-8(7)14-9(10)5-6-13-11/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2964 kcal/mol

Physical Properties
Molecular Weight: 219.695 g/mol	logS: -4.5194	SlogP: 4.1029	Reactive groups: 0

Topological Properties
Globularity: 9.58706e-08	Sterimol/B1: 2.18291	Sterimol/B2: 2.18709	Sterimol/B3: 4.08684
Sterimol/B4: 5.39505	Sterimol/L: 12.0468

Surface and Volume Properties
Accessible surface: 378.131	Positive charged surface: 158.656	Negative charged surface: 207.555	Volume: 189.125
Hydrophobic surface: 354.427	Hydrophilic surface: 23.704

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.