MMsINC Database Search


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MMsINC code: MMs02748128

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)Nc2cccnc2)ccc1C

InChI:

InChI=1/C21H20ClN3O3S/c1-15-5-9-19(10-6-15)29(27,28)25(18-8-7-16(2)20(22)12-18)14-21(26)24-17-4-3-11-23-13-17/h3-13H,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.591 kcal/mol

Physical Properties
Molecular Weight: 429.928 g/mol	logS: -5.22927	SlogP: 4.18584	Reactive groups: 0

Topological Properties
Globularity: 0.0777164	Sterimol/B1: 3.22	Sterimol/B2: 3.2337	Sterimol/B3: 4.81059
Sterimol/B4: 9.74862	Sterimol/L: 17.9236

Surface and Volume Properties
Accessible surface: 679.454	Positive charged surface: 383.839	Negative charged surface: 295.615	Volume: 384.625
Hydrophobic surface: 583.205	Hydrophilic surface: 96.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.