MMsINC Database Search


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MMsINC code: MMs00107421

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H20N2O3S/c21-18(15-7-3-1-4-8-15)19-16-9-11-17(12-10-16)24(22,23)20-13-5-2-6-14-20/h1,3-4,7-12H,2,5-6,13-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8703 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.02258	SlogP: 3.1135	Reactive groups: 0

Topological Properties
Globularity: 0.04196	Sterimol/B1: 3.02936	Sterimol/B2: 3.56829	Sterimol/B3: 3.9254
Sterimol/B4: 5.01158	Sterimol/L: 19.0342

Surface and Volume Properties
Accessible surface: 581.912	Positive charged surface: 345.651	Negative charged surface: 236.261	Volume: 317.625
Hydrophobic surface: 493.535	Hydrophilic surface: 88.377

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.