MMsINC Database Search


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MMsINC code: MMs01003561

Type: Neutral
Formula: C₁₉H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1C)c1cc2CC(N(c2cc1)C(=O)CC)C

InChI:

InChI=1/C19H28N2O3S/c1-4-19(22)21-14(3)11-15-12-16(9-10-18(15)21)25(23,24)20-17-8-6-5-7-13(17)2/h9-10,12-14,17,20H,4-8,11H2,1-3H3/t13-,14+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2304 kcal/mol

Physical Properties
Molecular Weight: 364.51 g/mol	logS: -3.71208	SlogP: 3.23117	Reactive groups: 0

Topological Properties
Globularity: 0.144777	Sterimol/B1: 3.31054	Sterimol/B2: 3.66851	Sterimol/B3: 6.01178
Sterimol/B4: 7.02379	Sterimol/L: 15.6413

Surface and Volume Properties
Accessible surface: 598.487	Positive charged surface: 404.246	Negative charged surface: 194.241	Volume: 351.625
Hydrophobic surface: 441.322	Hydrophilic surface: 157.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.