MMsINC Database Search


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MMsINC code: MMs02351227

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S(=O)(=O)(c1cc(O)c(NCC)cc1)c1ccc(N)cc1

InChI:

InChI=1/C14H16N2O3S/c1-2-16-13-8-7-12(9-14(13)17)20(18,19)11-5-3-10(15)4-6-11/h3-9,16-17H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0452 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -2.83203	SlogP: 2.239	Reactive groups: 0

Topological Properties
Globularity: 0.112543	Sterimol/B1: 2.72701	Sterimol/B2: 2.83737	Sterimol/B3: 5.58727
Sterimol/B4: 5.7737	Sterimol/L: 15.4507

Surface and Volume Properties
Accessible surface: 514.072	Positive charged surface: 309.155	Negative charged surface: 204.917	Volume: 264.125
Hydrophobic surface: 310.036	Hydrophilic surface: 204.036

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.