MMsINC Database Search


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MMsINC code: MMs02282621

Type: Neutral
Formula: C₁₅H₁₅NO₂S

SMILES:

S(=O)(=O)(c1c2NCCCc2ccc1)c1ccccc1

InChI:

InChI=1/C15H15NO2S/c17-19(18,13-8-2-1-3-9-13)14-10-4-6-12-7-5-11-16-15(12)14/h1-4,6,8-10,16H,5,7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5589 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -3.53153	SlogP: 2.87747	Reactive groups: 0

Topological Properties
Globularity: 0.160472	Sterimol/B1: 2.28597	Sterimol/B2: 3.56283	Sterimol/B3: 5.49655
Sterimol/B4: 6.13965	Sterimol/L: 11.9011

Surface and Volume Properties
Accessible surface: 461.633	Positive charged surface: 261.183	Negative charged surface: 200.45	Volume: 253.5
Hydrophobic surface: 393.842	Hydrophilic surface: 67.791

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.