MMsINC Database Search


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MMsINC code: MMs01490412

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1cc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(cc3)C)CC2)ccc1

InChI:

InChI=1/C19H21ClN2O4S/c1-15-5-7-18(8-6-15)27(24,25)22-11-9-21(10-12-22)19(23)14-26-17-4-2-3-16(20)13-17/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1487 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.56679	SlogP: 2.56032	Reactive groups: 0

Topological Properties
Globularity: 0.0668594	Sterimol/B1: 2.52866	Sterimol/B2: 2.81793	Sterimol/B3: 5.81326
Sterimol/B4: 7.32638	Sterimol/L: 19.3553

Surface and Volume Properties
Accessible surface: 662.037	Positive charged surface: 356.973	Negative charged surface: 305.064	Volume: 361.625
Hydrophobic surface: 566.261	Hydrophilic surface: 95.776

Pharmacophoric Properties
Hydrogen bond donors: 0	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.