MMsINC Database Search


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MMsINC code: MMs02597471

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)CSCC(=O)Nc2ccc(cc2)C(OCC)=O)cc1

InChI:

InChI=1/C19H19ClN2O4S/c1-2-26-19(25)13-3-7-15(8-4-13)21-17(23)11-27-12-18(24)22-16-9-5-14(20)6-10-16/h3-10H,2,11-12H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.809 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -6.01851	SlogP: 3.8271	Reactive groups: 0

Topological Properties
Globularity: 0.0141138	Sterimol/B1: 2.54226	Sterimol/B2: 3.89221	Sterimol/B3: 4.28247
Sterimol/B4: 4.2862	Sterimol/L: 25.3593

Surface and Volume Properties
Accessible surface: 712.147	Positive charged surface: 402.88	Negative charged surface: 309.267	Volume: 365.25
Hydrophobic surface: 531.207	Hydrophilic surface: 180.94

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.