MMsINC Database Search


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MMsINC code: MMs02814130

Type: Neutral
Formula: C₁₆H₁₈ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2C)cc1C(OCCC)=O

InChI:

InChI=1/C16H18ClNO4S/c1-3-6-22-16(20)12-9-11(4-5-13(12)17)18-15(19)14-10(2)21-7-8-23-14/h4-5,9H,3,6-8H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3567 kcal/mol

Physical Properties
Molecular Weight: 355.842 g/mol	logS: -5.03783	SlogP: 3.8402	Reactive groups: 0

Topological Properties
Globularity: 0.0530759	Sterimol/B1: 2.54599	Sterimol/B2: 3.26841	Sterimol/B3: 4.4612
Sterimol/B4: 9.73147	Sterimol/L: 15.6993

Surface and Volume Properties
Accessible surface: 602.798	Positive charged surface: 376.114	Negative charged surface: 226.685	Volume: 313.25
Hydrophobic surface: 484.049	Hydrophilic surface: 118.749

Pharmacophoric Properties
Hydrogen bond donors: 1	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.