MMsINC Database Search


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MMsINC code: MMs01676964

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂S

SMILES:

Clc1ncc(S(=O)(=O)NC2CCCc3c2cccc3)cc1

InChI:

InChI=1/C15H15ClN2O2S/c16-15-9-8-12(10-17-15)21(19,20)18-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,14,18H,3,5,7H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8548 kcal/mol

Physical Properties
Molecular Weight: 322.816 g/mol	logS: -3.67903	SlogP: 3.18637	Reactive groups: 0

Topological Properties
Globularity: 0.0864507	Sterimol/B1: 3.43629	Sterimol/B2: 3.45991	Sterimol/B3: 3.86017
Sterimol/B4: 5.70152	Sterimol/L: 15.3697

Surface and Volume Properties
Accessible surface: 506.751	Positive charged surface: 247.475	Negative charged surface: 259.276	Volume: 280.5
Hydrophobic surface: 412.595	Hydrophilic surface: 94.156

Pharmacophoric Properties
Hydrogen bond donors: 1	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.