MMsINC Database Search


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MMsINC code: MMs02047221

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂S

SMILES:

Clc1cccc(NC(=O)C(=O)NCCc2sc(nc2C)-c2ccccc2)c1C

InChI:

InChI=1/C21H20ClN3O2S/c1-13-16(22)9-6-10-17(13)25-20(27)19(26)23-12-11-18-14(2)24-21(28-18)15-7-4-3-5-8-15/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)=102.144 kcal/mol

Physical Properties
Molecular Weight: 413.929 g/mol	logS: -6.50527	SlogP: 4.37771	Reactive groups: 0

Topological Properties
Globularity: 0.0465299	Sterimol/B1: 2.47412	Sterimol/B2: 3.25261	Sterimol/B3: 5.58075
Sterimol/B4: 6.16957	Sterimol/L: 22.8517

Surface and Volume Properties
Accessible surface: 695.625	Positive charged surface: 368.997	Negative charged surface: 326.628	Volume: 378.625
Hydrophobic surface: 593.897	Hydrophilic surface: 101.728

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.