MMsINC Database Search


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MMsINC code: MMs00059987

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C15H17NO2S/c1-2-16(15-11-7-4-8-12-15)19(17,18)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6149 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.39355	SlogP: 3.3093	Reactive groups: 0

Topological Properties
Globularity: 0.0562194	Sterimol/B1: 2.11117	Sterimol/B2: 2.5311	Sterimol/B3: 4.55245
Sterimol/B4: 7.58287	Sterimol/L: 14.79

Surface and Volume Properties
Accessible surface: 484.19	Positive charged surface: 265.035	Negative charged surface: 219.155	Volume: 266.875
Hydrophobic surface: 415.692	Hydrophilic surface: 68.498

Pharmacophoric Properties
Hydrogen bond donors: 0	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.