MMsINC Database Search


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MMsINC code: MMs02602863

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

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

InChI:

InChI=1/C20H21ClN2O4S/c1-13(2)27-20(26)14-3-7-16(8-4-14)22-18(24)11-28-12-19(25)23-17-9-5-15(21)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.474 kcal/mol

Physical Properties
Molecular Weight: 420.917 g/mol	logS: -6.34572	SlogP: 4.2156	Reactive groups: 0

Topological Properties
Globularity: 0.01775	Sterimol/B1: 2.39013	Sterimol/B2: 4.26892	Sterimol/B3: 4.48477
Sterimol/B4: 4.78063	Sterimol/L: 25.0925

Surface and Volume Properties
Accessible surface: 739.551	Positive charged surface: 411.77	Negative charged surface: 327.782	Volume: 379.125
Hydrophobic surface: 546.102	Hydrophilic surface: 193.449

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.