MMsINC Database Search


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MMsINC code: MMs02032525

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2CC(=O)N3CCCc(c1)c23)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7287 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -2.21568	SlogP: 1.28344	Reactive groups: 0

Topological Properties
Globularity: 0.120535	Sterimol/B1: 2.15313	Sterimol/B2: 3.7005	Sterimol/B3: 5.29644
Sterimol/B4: 5.39424	Sterimol/L: 13.4001

Surface and Volume Properties
Accessible surface: 476.581	Positive charged surface: 319.894	Negative charged surface: 156.686	Volume: 245.125
Hydrophobic surface: 323.455	Hydrophilic surface: 153.126

Pharmacophoric Properties
Hydrogen bond donors: 1	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.