MMsINC Database Search


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MMsINC code: MMs03652402

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCCCC)cc1

InChI:

InChI=1/C19H23ClN2O3S/c1-2-3-13-21-19(23)18(14-15-7-5-4-6-8-15)22-26(24,25)17-11-9-16(20)10-12-17/h4-12,18,22H,2-3,13-14H2,1H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6131 kcal/mol

Physical Properties
Molecular Weight: 394.923 g/mol	logS: -5.00329	SlogP: 3.14587	Reactive groups: 0

Topological Properties
Globularity: 0.145473	Sterimol/B1: 3.55576	Sterimol/B2: 4.89054	Sterimol/B3: 5.12202
Sterimol/B4: 8.09493	Sterimol/L: 16.0056

Surface and Volume Properties
Accessible surface: 646.358	Positive charged surface: 365.499	Negative charged surface: 280.859	Volume: 362.75
Hydrophobic surface: 539.777	Hydrophilic surface: 106.581

Pharmacophoric Properties
Hydrogen bond donors: 2	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.