MMsINC Database Search


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MMsINC code: MMs01124008

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CCSC2c2ccncc2)cc1

InChI:

InChI=1/C14H13ClN2O2S2/c15-12-1-3-13(4-2-12)21(18,19)17-9-10-20-14(17)11-5-7-16-8-6-11/h1-8,14H,9-10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9386 kcal/mol

Physical Properties
Molecular Weight: 340.855 g/mol	logS: -3.56394	SlogP: 3.2668	Reactive groups: 0

Topological Properties
Globularity: 0.196493	Sterimol/B1: 3.45705	Sterimol/B2: 4.33761	Sterimol/B3: 4.60817
Sterimol/B4: 6.17388	Sterimol/L: 13.0878

Surface and Volume Properties
Accessible surface: 478.872	Positive charged surface: 246.615	Negative charged surface: 232.257	Volume: 280.25
Hydrophobic surface: 368.024	Hydrophilic surface: 110.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.