MMsINC Database Search


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MMsINC code: MMs02032470

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C17H16N2O3S/c20-16-11-13-10-15(9-12-5-4-8-19(16)17(12)13)23(21,22)18-14-6-2-1-3-7-14/h1-3,6-7,9-10,18H,4-5,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1721 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.71233	SlogP: 2.32264	Reactive groups: 0

Topological Properties
Globularity: 0.192054	Sterimol/B1: 2.74455	Sterimol/B2: 3.34113	Sterimol/B3: 5.78971
Sterimol/B4: 6.81178	Sterimol/L: 12.7082

Surface and Volume Properties
Accessible surface: 525.388	Positive charged surface: 322.876	Negative charged surface: 202.513	Volume: 291
Hydrophobic surface: 398.349	Hydrophilic surface: 127.039

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.