MMsINC Database Search


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MMsINC code: MMs02576016

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)C(SCC(=O)Nc2ccc(cc2)C)C)cc1

InChI:

InChI=1/C18H19ClN2O2S/c1-12-3-7-15(8-4-12)20-17(22)11-24-13(2)18(23)21-16-9-5-14(19)6-10-16/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.973 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -6.1107	SlogP: 4.34732	Reactive groups: 0

Topological Properties
Globularity: 0.0289242	Sterimol/B1: 2.8646	Sterimol/B2: 3.61865	Sterimol/B3: 3.92084
Sterimol/B4: 5.9997	Sterimol/L: 21.7058

Surface and Volume Properties
Accessible surface: 644.404	Positive charged surface: 341.427	Negative charged surface: 302.977	Volume: 336.625
Hydrophobic surface: 517.3	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.