MMsINC Database Search


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MMsINC code: MMs02051608

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂S

SMILES:

Clc1ccccc1NC(=O)C(=O)NCCc1sc(nc1C)-c1ccc(cc1)C

InChI:

InChI=1/C21H20ClN3O2S/c1-13-7-9-15(10-8-13)21-24-14(2)18(28-21)11-12-23-19(26)20(27)25-17-6-4-3-5-16(17)22/h3-10H,11-12H2,1-2H3,(H,23,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.61 kcal/mol

Physical Properties
Molecular Weight: 413.929 g/mol	logS: -6.81872	SlogP: 4.37771	Reactive groups: 0

Topological Properties
Globularity: 0.0209147	Sterimol/B1: 3.52953	Sterimol/B2: 3.56927	Sterimol/B3: 3.66285
Sterimol/B4: 6.79369	Sterimol/L: 23.4521

Surface and Volume Properties
Accessible surface: 709.237	Positive charged surface: 374.354	Negative charged surface: 334.883	Volume: 379.75
Hydrophobic surface: 602.003	Hydrophilic surface: 107.234

Pharmacophoric Properties
Hydrogen bond donors: 2	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.