MMsINC Database Search


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MMsINC code: MMs00172098

Type: Neutral
Formula: C₁₈H₁₅ClN₂OS₂

SMILES:

Clc1cc2nc(sc2cc1)SCC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C18H15ClN2OS2/c19-13-7-8-16-14(10-13)20-18(24-16)23-11-17(22)21-9-3-5-12-4-1-2-6-15(12)21/h1-2,4,6-8,10H,3,5,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9171 kcal/mol

Physical Properties
Molecular Weight: 374.916 g/mol	logS: -6.7035	SlogP: 5.02117	Reactive groups: 0

Topological Properties
Globularity: 0.0103831	Sterimol/B1: 2.64522	Sterimol/B2: 3.24929	Sterimol/B3: 3.44698
Sterimol/B4: 6.14237	Sterimol/L: 19.8534

Surface and Volume Properties
Accessible surface: 599.354	Positive charged surface: 292.153	Negative charged surface: 307.201	Volume: 327.5
Hydrophobic surface: 504.809	Hydrophilic surface: 94.545

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.