MMsINC Database Search


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MMsINC code: MMs02597472

Type: Neutral
Formula: C₁₉H₂₀ClNO₃S

SMILES:

Clc1ccc(NC(=O)CSCc2ccc(cc2)C(OC(C)C)=O)cc1

InChI:

InChI=1/C19H20ClNO3S/c1-13(2)24-19(23)15-5-3-14(4-6-15)11-25-12-18(22)21-17-9-7-16(20)8-10-17/h3-10,13H,11-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2854 kcal/mol

Physical Properties
Molecular Weight: 377.892 g/mol	logS: -6.11719	SlogP: 5.0435	Reactive groups: 0

Topological Properties
Globularity: 0.0265519	Sterimol/B1: 3.54754	Sterimol/B2: 3.89374	Sterimol/B3: 4.20071
Sterimol/B4: 4.99304	Sterimol/L: 22.4952

Surface and Volume Properties
Accessible surface: 682.148	Positive charged surface: 375.806	Negative charged surface: 306.342	Volume: 351.875
Hydrophobic surface: 532.543	Hydrophilic surface: 149.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.