MMsINC Database Search


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MMsINC code: MMs01371395

Type: Neutral
Formula: C₁₃H₁₂ClNO₃S₂

SMILES:

Clc1ccc(S(=O)(=O)C)cc1NC(=O)Cc1sccc1

InChI:

InChI=1/C13H12ClNO3S2/c1-20(17,18)10-4-5-11(14)12(8-10)15-13(16)7-9-3-2-6-19-9/h2-6,8H,7H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9573 kcal/mol

Physical Properties
Molecular Weight: 329.828 g/mol	logS: -4.09799	SlogP: 2.98617	Reactive groups: 0

Topological Properties
Globularity: 0.0692744	Sterimol/B1: 2.53294	Sterimol/B2: 2.53628	Sterimol/B3: 4.52076
Sterimol/B4: 8.86528	Sterimol/L: 13.4953

Surface and Volume Properties
Accessible surface: 527.436	Positive charged surface: 223.446	Negative charged surface: 303.99	Volume: 271.125
Hydrophobic surface: 433.385	Hydrophilic surface: 94.051

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.