MMsINC Database Search


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MMsINC code: MMs01331329

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂S

SMILES:

Clc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1N

InChI:

InChI=1/C14H15ClN2O2S/c1-2-17(11-6-4-3-5-7-11)20(18,19)12-8-9-14(16)13(15)10-12/h3-10H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9255 kcal/mol

Physical Properties
Molecular Weight: 310.805 g/mol	logS: -3.90468	SlogP: 3.1374	Reactive groups: 0

Topological Properties
Globularity: 0.123527	Sterimol/B1: 2.13659	Sterimol/B2: 2.44258	Sterimol/B3: 5.76391
Sterimol/B4: 6.85039	Sterimol/L: 13.765

Surface and Volume Properties
Accessible surface: 496.662	Positive charged surface: 244.575	Negative charged surface: 252.088	Volume: 273.375
Hydrophobic surface: 366.473	Hydrophilic surface: 130.189

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.