MMsINC Database Search


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MMsINC code: MMs00517725

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₂O₂S

SMILES:

Clc1ccc(Cl)cc1NC(=O)CSc1oc2c(n1)cccc2

InChI:

InChI=1/C15H10Cl2N2O2S/c16-9-5-6-10(17)12(7-9)18-14(20)8-22-15-19-11-3-1-2-4-13(11)21-15/h1-7H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7121 kcal/mol

Physical Properties
Molecular Weight: 353.229 g/mol	logS: -7.10304	SlogP: 4.8654	Reactive groups: 0

Topological Properties
Globularity: 0.00858787	Sterimol/B1: 2.60013	Sterimol/B2: 2.80049	Sterimol/B3: 4.62503
Sterimol/B4: 5.10114	Sterimol/L: 18.5303

Surface and Volume Properties
Accessible surface: 571.838	Positive charged surface: 240.626	Negative charged surface: 331.212	Volume: 287.75
Hydrophobic surface: 451.129	Hydrophilic surface: 120.709

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.