MMsINC Database Search


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MMsINC code: MMs00418558

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C15H17ClN2O2S/c1-9-7-10(2)12(4)15(11(9)3)21(19,20)18-14-6-5-13(16)8-17-14/h5-8H,1-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0957 kcal/mol

Physical Properties
Molecular Weight: 324.832 g/mol	logS: -4.10291	SlogP: 3.76948	Reactive groups: 0

Topological Properties
Globularity: 0.278187	Sterimol/B1: 2.94425	Sterimol/B2: 3.2062	Sterimol/B3: 5.98682
Sterimol/B4: 6.47833	Sterimol/L: 12.8234

Surface and Volume Properties
Accessible surface: 503.944	Positive charged surface: 253.613	Negative charged surface: 250.331	Volume: 288
Hydrophobic surface: 431.679	Hydrophilic surface: 72.265

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.