MMsINC Database Search


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MMsINC code: MMs02075793

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2CCC(=O)N3CCCc(c1)c23)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O3S/c1-13-4-7-17(8-5-13)25(23,24)20-16-11-14-3-2-10-21-18(22)9-6-15(12-16)19(14)21/h4-5,7-8,11-12,20H,2-3,6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9256 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.06817	SlogP: 3.02116	Reactive groups: 0

Topological Properties
Globularity: 0.151915	Sterimol/B1: 2.79668	Sterimol/B2: 3.05725	Sterimol/B3: 5.08905
Sterimol/B4: 7.58951	Sterimol/L: 14.295

Surface and Volume Properties
Accessible surface: 570.851	Positive charged surface: 361.713	Negative charged surface: 209.137	Volume: 324.625
Hydrophobic surface: 450.156	Hydrophilic surface: 120.695

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.