MMsINC Database Search


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MMsINC code: MMs00419128

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂S

SMILES:

Clc1cc(C)c(S(=O)(=O)NCc2ncccc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9004 kcal/mol

Physical Properties
Molecular Weight: 310.805 g/mol	logS: -2.94077	SlogP: 3.09674	Reactive groups: 0

Topological Properties
Globularity: 0.134601	Sterimol/B1: 2.15778	Sterimol/B2: 3.41419	Sterimol/B3: 5.5175
Sterimol/B4: 6.63103	Sterimol/L: 15.136

Surface and Volume Properties
Accessible surface: 526.09	Positive charged surface: 272.09	Negative charged surface: 254	Volume: 275.75
Hydrophobic surface: 436.509	Hydrophilic surface: 89.581

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.