MMsINC Database Search


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MMsINC code: MMs02309031

Type: Neutral
Formula: C₁₅H₁₄ClO₂S+

SMILES:

Clc1ccc(cc1)C(=O)CSc1cc([o+]c(c1)C)C

InChI:

InChI=1/C15H14ClO2S/c1-10-7-14(8-11(2)18-10)19-9-15(17)12-3-5-13(16)6-4-12/h3-8H,9H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4361 kcal/mol

Physical Properties
Molecular Weight: 293.794 g/mol	logS: -5.7395	SlogP: 4.80594	Reactive groups: 0

Topological Properties
Globularity: 0.00888513	Sterimol/B1: 2.51135	Sterimol/B2: 2.5119	Sterimol/B3: 3.44839
Sterimol/B4: 5.66865	Sterimol/L: 17.0446

Surface and Volume Properties
Accessible surface: 535.437	Positive charged surface: 265.37	Negative charged surface: 270.067	Volume: 269.75
Hydrophobic surface: 464.332	Hydrophilic surface: 71.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.