MMsINC Database Search


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MMsINC code: MMs00146047

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C21H20ClN3O3S/c1-16-4-10-20(11-5-16)29(27,28)25(19-8-6-18(22)7-9-19)15-21(26)24-14-17-3-2-12-23-13-17/h2-13H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4088 kcal/mol

Physical Properties
Molecular Weight: 429.928 g/mol	logS: -5.01284	SlogP: 3.82152	Reactive groups: 0

Topological Properties
Globularity: 0.0818742	Sterimol/B1: 2.23596	Sterimol/B2: 3.26485	Sterimol/B3: 5.09898
Sterimol/B4: 11.6496	Sterimol/L: 17.5738

Surface and Volume Properties
Accessible surface: 691.362	Positive charged surface: 387.052	Negative charged surface: 304.31	Volume: 385.625
Hydrophobic surface: 586.546	Hydrophilic surface: 104.816

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.