MMsINC Database Search


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MMsINC code: MMs01033795

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

s1c(ccc1C(O)=O)CNC(C)c1ccccc1

InChI:

InChI=1/C14H15NO2S/c1-10(11-5-3-2-4-6-11)15-9-12-7-8-13(18-12)14(16)17/h2-8,10,15H,9H2,1H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2374 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.14948	SlogP: 3.659	Reactive groups: 0

Topological Properties
Globularity: 0.104759	Sterimol/B1: 2.23547	Sterimol/B2: 2.42478	Sterimol/B3: 4.97253
Sterimol/B4: 6.35979	Sterimol/L: 15.3974

Surface and Volume Properties
Accessible surface: 504.559	Positive charged surface: 268.06	Negative charged surface: 236.499	Volume: 250.875
Hydrophobic surface: 371.561	Hydrophilic surface: 132.998

Pharmacophoric Properties
Hydrogen bond donors: 3	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.