MMsINC Database Search


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MMsINC code: MMs02161409

Type: Neutral
Formula: C₁₆H₁₁ClO₃S

SMILES:

Clc1ccc(cc1)C(OCC#Cc1sc(cc1)C(=O)C)=O

InChI:

InChI=1/C16H11ClO3S/c1-11(18)15-9-8-14(21-15)3-2-10-20-16(19)12-4-6-13(17)7-5-12/h4-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8233 kcal/mol

Physical Properties
Molecular Weight: 318.78 g/mol	logS: -5.4689	SlogP: 3.81261	Reactive groups: 0

Topological Properties
Globularity: 0.00432071	Sterimol/B1: 2.37676	Sterimol/B2: 2.51216	Sterimol/B3: 2.82538
Sterimol/B4: 6.92888	Sterimol/L: 18.1689

Surface and Volume Properties
Accessible surface: 577.611	Positive charged surface: 244.475	Negative charged surface: 333.136	Volume: 285
Hydrophobic surface: 468.776	Hydrophilic surface: 108.835

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.