MMsINC Database Search


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MMsINC code: MMs01238688

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NC2CCCCC2Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H23ClN2O2S/c1-14-6-10-16(11-7-14)21-18-4-2-3-5-19(18)22-25(23,24)17-12-8-15(20)9-13-17/h6-13,18-19,21-22H,2-5H2,1H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4794 kcal/mol

Physical Properties
Molecular Weight: 378.924 g/mol	logS: -4.97779	SlogP: 4.35002	Reactive groups: 0

Topological Properties
Globularity: 0.156672	Sterimol/B1: 4.62083	Sterimol/B2: 4.84778	Sterimol/B3: 6.09886
Sterimol/B4: 6.92252	Sterimol/L: 13.884

Surface and Volume Properties
Accessible surface: 603.235	Positive charged surface: 319.607	Negative charged surface: 283.629	Volume: 350.375
Hydrophobic surface: 528.659	Hydrophilic surface: 74.576

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.