MMsINC Database Search


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MMsINC code: MMs02051656

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂S

SMILES:

Clc1ccc(NC(=O)C(=O)NCCc2sc(nc2C)-c2cc(ccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6362 kcal/mol

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

Topological Properties
Globularity: 0.0243892	Sterimol/B1: 2.54517	Sterimol/B2: 4.58194	Sterimol/B3: 4.74356
Sterimol/B4: 5.21421	Sterimol/L: 24.3548

Surface and Volume Properties
Accessible surface: 711.397	Positive charged surface: 376.437	Negative charged surface: 334.959	Volume: 378.75
Hydrophobic surface: 598.029	Hydrophilic surface: 113.368

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.