MMsINC Database Search


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MMsINC code: MMs00972596

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₂S

SMILES:

Clc1cc(ccc1)CNC(=O)c1sc-2c(c1)C(=O)Nc1c-2cc(cc1)C

InChI:

InChI=1/C20H15ClN2O2S/c1-11-5-6-16-14(7-11)18-15(19(24)23-16)9-17(26-18)20(25)22-10-12-3-2-4-13(21)8-12/h2-9H,10H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9794 kcal/mol

Physical Properties
Molecular Weight: 382.871 g/mol	logS: -7.03346	SlogP: 5.13902	Reactive groups: 0

Topological Properties
Globularity: 0.036197	Sterimol/B1: 1.969	Sterimol/B2: 3.65299	Sterimol/B3: 4.70566
Sterimol/B4: 9.33076	Sterimol/L: 16.6139

Surface and Volume Properties
Accessible surface: 628.089	Positive charged surface: 292.939	Negative charged surface: 335.15	Volume: 339.625
Hydrophobic surface: 508.8	Hydrophilic surface: 119.289

Pharmacophoric Properties
Hydrogen bond donors: 2	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.