MMsINC Database Search


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MMsINC code: MMs00455675

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H19ClN2O3S/c1-13-4-8-15(9-5-13)20-18(22)17-3-2-12-21(17)25(23,24)16-10-6-14(19)7-11-16/h4-11,17H,2-3,12H2,1H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.641 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -5.05546	SlogP: 3.44022	Reactive groups: 0

Topological Properties
Globularity: 0.0849349	Sterimol/B1: 3.80325	Sterimol/B2: 3.99305	Sterimol/B3: 5.48423
Sterimol/B4: 6.92042	Sterimol/L: 16.0989

Surface and Volume Properties
Accessible surface: 603.265	Positive charged surface: 320.652	Negative charged surface: 282.613	Volume: 335.875
Hydrophobic surface: 532.762	Hydrophilic surface: 70.503

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.