MMsINC Database Search


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MMsINC code: MMs01620972

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1cc(ccc1)C(NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1)C

InChI:

InChI=1/C19H21ClN2O3S/c1-14(15-6-4-8-17(20)12-15)21-19(23)16-7-5-9-18(13-16)26(24,25)22-10-2-3-11-22/h4-9,12-14H,2-3,10-11H2,1H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2948 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.82635	SlogP: 3.711	Reactive groups: 0

Topological Properties
Globularity: 0.109077	Sterimol/B1: 2.24701	Sterimol/B2: 4.49878	Sterimol/B3: 4.92046
Sterimol/B4: 6.87566	Sterimol/L: 16.8248

Surface and Volume Properties
Accessible surface: 646.75	Positive charged surface: 343.656	Negative charged surface: 303.094	Volume: 353.625
Hydrophobic surface: 534.744	Hydrophilic surface: 112.006

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.