MMsINC Database Search


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MMsINC code: MMs01536399

Type: Neutral
Formula: C₁₃H₈ClNOS

SMILES:

Clc1cc2nc(sc2cc1)-c1ccc(O)cc1

InChI:

InChI=1/C13H8ClNOS/c14-9-3-6-12-11(7-9)15-13(17-12)8-1-4-10(16)5-2-8/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3369 kcal/mol

Physical Properties
Molecular Weight: 261.732 g/mol	logS: -5.12799	SlogP: 4.3223	Reactive groups: 0

Topological Properties
Globularity: 0.00199904	Sterimol/B1: 2.13393	Sterimol/B2: 2.2465	Sterimol/B3: 2.71393
Sterimol/B4: 5.26413	Sterimol/L: 15.2665

Surface and Volume Properties
Accessible surface: 452.173	Positive charged surface: 200.322	Negative charged surface: 251.851	Volume: 226.875
Hydrophobic surface: 375.534	Hydrophilic surface: 76.639

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.