MMsINC Database Search


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MMsINC code: MMs03096177

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)NCCCO

InChI:

InChI=1/C15H16N2O3S/c18-9-4-8-16-14(19)11-5-1-2-6-12(11)17-15(20)13-7-3-10-21-13/h1-3,5-7,10,18H,4,8-9H2,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8979 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.3069	SlogP: 2.1126	Reactive groups: 0

Topological Properties
Globularity: 0.0147005	Sterimol/B1: 2.4422	Sterimol/B2: 2.57666	Sterimol/B3: 2.77157
Sterimol/B4: 9.85321	Sterimol/L: 16.7717

Surface and Volume Properties
Accessible surface: 551.562	Positive charged surface: 321.231	Negative charged surface: 230.331	Volume: 278.625
Hydrophobic surface: 434.14	Hydrophilic surface: 117.422

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.