MMsINC Database Search


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MMsINC code: MMs00100103

Type: Neutral
Formula: C₁₁H₁₀ClNO₂S

SMILES:

Clc1ccc(cc1)C(=O)NC1CCSC1=O

InChI:

InChI=1/C11H10ClNO2S/c12-8-3-1-7(2-4-8)10(14)13-9-5-6-16-11(9)15/h1-4,9H,5-6H2,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8869 kcal/mol

Physical Properties
Molecular Weight: 255.725 g/mol	logS: -3.9951	SlogP: 2.1019	Reactive groups: 0

Topological Properties
Globularity: 0.0484017	Sterimol/B1: 2.52519	Sterimol/B2: 2.85611	Sterimol/B3: 3.98918
Sterimol/B4: 5.20354	Sterimol/L: 14.471

Surface and Volume Properties
Accessible surface: 443.79	Positive charged surface: 200.083	Negative charged surface: 243.707	Volume: 215.625
Hydrophobic surface: 320.083	Hydrophilic surface: 123.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.