MMsINC Database Search


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MMsINC code: MMs01324326

Type: Neutral
Formula: C₁₄H₁₁ClO₃S

SMILES:

Clc1cc(ccc1)C(=O)COC(=O)c1sc(cc1)C

InChI:

InChI=1/C14H11ClO3S/c1-9-5-6-13(19-9)14(17)18-8-12(16)10-3-2-4-11(15)7-10/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2771 kcal/mol

Physical Properties
Molecular Weight: 294.758 g/mol	logS: -4.72021	SlogP: 3.74962	Reactive groups: 0

Topological Properties
Globularity: 0.00526136	Sterimol/B1: 2.37851	Sterimol/B2: 2.51224	Sterimol/B3: 2.67624
Sterimol/B4: 6.03234	Sterimol/L: 17.1696

Surface and Volume Properties
Accessible surface: 520.717	Positive charged surface: 222.275	Negative charged surface: 298.442	Volume: 259.25
Hydrophobic surface: 444.496	Hydrophilic surface: 76.221

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.