MMsINC Database Search


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MMsINC code: MMs02776540

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)CCc1ccc(S(=O)(=O)NC(C)C)cc1

InChI:

InChI=1/C19H23ClN2O3S/c1-14(2)22-26(24,25)18-10-5-15(6-11-18)7-12-19(23)21-13-16-3-8-17(20)9-4-16/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8615 kcal/mol

Physical Properties
Molecular Weight: 394.923 g/mol	logS: -4.46899	SlogP: 3.54207	Reactive groups: 0

Topological Properties
Globularity: 0.0498433	Sterimol/B1: 2.70458	Sterimol/B2: 3.35044	Sterimol/B3: 5.0059
Sterimol/B4: 5.53749	Sterimol/L: 21.7493

Surface and Volume Properties
Accessible surface: 685.968	Positive charged surface: 371.08	Negative charged surface: 314.888	Volume: 365.125
Hydrophobic surface: 514.402	Hydrophilic surface: 171.566

Pharmacophoric Properties
Hydrogen bond donors: 2	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.