MMsINC Database Search


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MMsINC code: MMs02576052

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1cc(NC(=O)C(SCC(=O)Nc2ccc(cc2)C)C)ccc1C

InChI:

InChI=1/C19H21ClN2O2S/c1-12-4-7-15(8-5-12)21-18(23)11-25-14(3)19(24)22-16-9-6-13(2)17(20)10-16/h4-10,14H,11H2,1-3H3,(H,21,23)(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.319 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -6.27117	SlogP: 4.65574	Reactive groups: 0

Topological Properties
Globularity: 0.0269837	Sterimol/B1: 2.52376	Sterimol/B2: 3.51769	Sterimol/B3: 4.53014
Sterimol/B4: 6.48628	Sterimol/L: 21.7332

Surface and Volume Properties
Accessible surface: 668.015	Positive charged surface: 365.734	Negative charged surface: 302.282	Volume: 353.75
Hydrophobic surface: 540.911	Hydrophilic surface: 127.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.