MMsINC Database Search


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MMsINC code: MMs02756945

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1ccccc1N(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCc1ccncc1

InChI:

InChI=1/C21H20ClN3O3S/c1-16-6-8-18(9-7-16)29(27,28)25(20-5-3-2-4-19(20)22)15-21(26)24-14-17-10-12-23-13-11-17/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)=97.6655 kcal/mol

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

Topological Properties
Globularity: 0.0692739	Sterimol/B1: 2.45075	Sterimol/B2: 2.9598	Sterimol/B3: 5.2142
Sterimol/B4: 9.96341	Sterimol/L: 17.4581

Surface and Volume Properties
Accessible surface: 667.533	Positive charged surface: 397.158	Negative charged surface: 270.375	Volume: 382.875
Hydrophobic surface: 561.928	Hydrophilic surface: 105.605

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.