MMsINC Database Search


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MMsINC code: MMs00513005

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1cc(NC(CNS(=O)(=O)c2ccc(cc2)C)c2ccccc2)ccc1

InChI:

InChI=1/C21H21ClN2O2S/c1-16-10-12-20(13-11-16)27(25,26)23-15-21(17-6-3-2-4-7-17)24-19-9-5-8-18(22)14-19/h2-14,21,23-24H,15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0861 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -5.78977	SlogP: 4.87562	Reactive groups: 0

Topological Properties
Globularity: 0.144699	Sterimol/B1: 2.61759	Sterimol/B2: 5.40115	Sterimol/B3: 6.26539
Sterimol/B4: 6.68721	Sterimol/L: 17.3206

Surface and Volume Properties
Accessible surface: 670.58	Positive charged surface: 322.059	Negative charged surface: 348.52	Volume: 371.375
Hydrophobic surface: 588.761	Hydrophilic surface: 81.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.