MMsINC Database Search


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MMsINC code: MMs02075452

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2c3N(CCCc3c1)C(=O)C2C)C

InChI:

InChI=1/C13H16N2O3S/c1-8-11-7-10(14-19(2,17)18)6-9-4-3-5-15(12(9)11)13(8)16/h6-8,14H,3-5H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9693 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -2.09024	SlogP: 1.45437	Reactive groups: 0

Topological Properties
Globularity: 0.131504	Sterimol/B1: 2.19316	Sterimol/B2: 2.87632	Sterimol/B3: 4.12196
Sterimol/B4: 7.8741	Sterimol/L: 12.8048

Surface and Volume Properties
Accessible surface: 470.633	Positive charged surface: 300.42	Negative charged surface: 170.213	Volume: 248.625
Hydrophobic surface: 320.213	Hydrophilic surface: 150.42

Pharmacophoric Properties
Hydrogen bond donors: 1	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.