MMsINC Database Search


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MMsINC code: MMs01972049

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂S

SMILES:

Clc1ccc(cc1)CNC(=O)c1sc(nc1C)-c1ccc(OC)cc1

InChI:

InChI=1/C19H17ClN2O2S/c1-12-17(18(23)21-11-13-3-7-15(20)8-4-13)25-19(22-12)14-5-9-16(24-2)10-6-14/h3-10H,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.104 kcal/mol

Physical Properties
Molecular Weight: 372.876 g/mol	logS: -6.10518	SlogP: 4.97692	Reactive groups: 0

Topological Properties
Globularity: 0.0321834	Sterimol/B1: 2.0616	Sterimol/B2: 3.61775	Sterimol/B3: 3.61882
Sterimol/B4: 10.6962	Sterimol/L: 18.3242

Surface and Volume Properties
Accessible surface: 647.292	Positive charged surface: 358.787	Negative charged surface: 288.505	Volume: 342.5
Hydrophobic surface: 581.194	Hydrophilic surface: 66.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.