MMsINC Database Search


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MMsINC code: MMs00852141

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₃S₂

SMILES:

Clc1cc(NC(=O)CN(S(=O)(=O)c2sccc2)C)ccc1

InChI:

InChI=1/C13H13ClN2O3S2/c1-16(21(18,19)13-6-3-7-20-13)9-12(17)15-11-5-2-4-10(14)8-11/h2-8H,9H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9688 kcal/mol

Physical Properties
Molecular Weight: 344.843 g/mol	logS: -3.99417	SlogP: 2.6607	Reactive groups: 0

Topological Properties
Globularity: 0.0778118	Sterimol/B1: 2.19613	Sterimol/B2: 2.42566	Sterimol/B3: 5.14148
Sterimol/B4: 5.95011	Sterimol/L: 17.5891

Surface and Volume Properties
Accessible surface: 549.834	Positive charged surface: 252.978	Negative charged surface: 296.856	Volume: 285.25
Hydrophobic surface: 458.734	Hydrophilic surface: 91.1

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.