MMsINC Database Search


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MMsINC code: MMs02748880

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1c(cc(cc1C)C)C)C

InChI:

InChI=1/C19H23ClN2O3S/c1-13-9-14(2)19(15(3)10-13)26(24,25)22(4)12-18(23)21-11-16-5-7-17(20)8-6-16/h5-10H,11-12H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2191 kcal/mol

Physical Properties
Molecular Weight: 394.923 g/mol	logS: -4.76806	SlogP: 3.46856	Reactive groups: 0

Topological Properties
Globularity: 0.105576	Sterimol/B1: 2.25152	Sterimol/B2: 2.69914	Sterimol/B3: 5.39956
Sterimol/B4: 9.47423	Sterimol/L: 17.4296

Surface and Volume Properties
Accessible surface: 626.148	Positive charged surface: 356.892	Negative charged surface: 269.256	Volume: 359.375
Hydrophobic surface: 541.835	Hydrophilic surface: 84.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.