MMsINC Database Search


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MMsINC code: MMs01033799

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

s1c(ccc1C(O)=O)CNCCc1ccc(cc1)C

InChI:

InChI=1/C15H17NO2S/c1-11-2-4-12(5-3-11)8-9-16-10-13-6-7-14(19-13)15(17)18/h2-7,16H,8-10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5266 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.35766	SlogP: 3.35339	Reactive groups: 0

Topological Properties
Globularity: 0.0266186	Sterimol/B1: 2.8402	Sterimol/B2: 3.62267	Sterimol/B3: 3.62669
Sterimol/B4: 4.01069	Sterimol/L: 18.5828

Surface and Volume Properties
Accessible surface: 548.701	Positive charged surface: 313.775	Negative charged surface: 234.926	Volume: 268.375
Hydrophobic surface: 423.41	Hydrophilic surface: 125.291

Pharmacophoric Properties
Hydrogen bond donors: 3	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.