MMsINC Database Search


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MMsINC code: MMs00420645

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC(CC)C)cc1

InChI:

InChI=1/C20H25ClN2O3S/c1-3-16(2)22-20(24)15-23(14-13-17-7-5-4-6-8-17)27(25,26)19-11-9-18(21)10-12-19/h4-12,16H,3,13-15H2,1-2H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9528 kcal/mol

Physical Properties
Molecular Weight: 408.95 g/mol	logS: -4.89086	SlogP: 3.48807	Reactive groups: 0

Topological Properties
Globularity: 0.128673	Sterimol/B1: 2.46079	Sterimol/B2: 3.92825	Sterimol/B3: 5.49754
Sterimol/B4: 11.4262	Sterimol/L: 15.2188

Surface and Volume Properties
Accessible surface: 669.879	Positive charged surface: 357.861	Negative charged surface: 312.018	Volume: 383.875
Hydrophobic surface: 553.782	Hydrophilic surface: 116.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.