MMsINC Database Search


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MMsINC code: MMs00852631

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1c(cccc1C)C)c1cccnc1

InChI:

InChI=1/C13H14N2O2S/c1-10-5-3-6-11(2)13(10)15-18(16,17)12-7-4-8-14-9-12/h3-9,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3477 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.10952	SlogP: 2.49924	Reactive groups: 0

Topological Properties
Globularity: 0.251865	Sterimol/B1: 2.49765	Sterimol/B2: 2.91712	Sterimol/B3: 5.49084
Sterimol/B4: 6.37868	Sterimol/L: 11.8038

Surface and Volume Properties
Accessible surface: 440.543	Positive charged surface: 265.278	Negative charged surface: 175.265	Volume: 242.125
Hydrophobic surface: 360.101	Hydrophilic surface: 80.442

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.