MMsINC Database Search


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MMsINC code: MMs00165226

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(cc3)C)C2)cc1

InChI:

InChI=1/C19H21ClN2O3S/c1-14-4-10-18(11-5-14)26(24,25)22-12-2-3-15(13-22)19(23)21-17-8-6-16(20)7-9-17/h4-11,15H,2-3,12-13H2,1H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1135 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.81194	SlogP: 3.68782	Reactive groups: 0

Topological Properties
Globularity: 0.0486224	Sterimol/B1: 2.64335	Sterimol/B2: 2.89475	Sterimol/B3: 5.05944
Sterimol/B4: 7.6757	Sterimol/L: 19.2103

Surface and Volume Properties
Accessible surface: 647.281	Positive charged surface: 341.658	Negative charged surface: 305.624	Volume: 351.625
Hydrophobic surface: 561.31	Hydrophilic surface: 85.971

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.