MMsINC Database Search


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MMsINC code: MMs00042683

Type: Neutral
Formula: C₁₄H₁₄ClNO₂S₂

SMILES:

Clc1ccc(S(=O)(=O)CCSc2ccccc2N)cc1

InChI:

InChI=1/C14H14ClNO2S2/c15-11-5-7-12(8-6-11)20(17,18)10-9-19-14-4-2-1-3-13(14)16/h1-8H,9-10,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3334 kcal/mol

Physical Properties
Molecular Weight: 327.856 g/mol	logS: -4.79648	SlogP: 3.4882	Reactive groups: 0

Topological Properties
Globularity: 0.0478182	Sterimol/B1: 3.33608	Sterimol/B2: 3.61611	Sterimol/B3: 3.62115
Sterimol/B4: 5.3335	Sterimol/L: 18.0011

Surface and Volume Properties
Accessible surface: 550.894	Positive charged surface: 251.059	Negative charged surface: 299.835	Volume: 282.625
Hydrophobic surface: 414.294	Hydrophilic surface: 136.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.