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MMsINC code: MMs01273846

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1cc(ccc1)C)cccc2)CC

InChI:

InChI=1/C19H22N2O3S/c1-3-25(23,24)21-13-16-9-5-4-8-15(16)12-18(21)19(22)20-17-10-6-7-14(2)11-17/h4-11,18H,3,12-13H2,1-2H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6122 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.22391	SlogP: 2.97649	Reactive groups: 0

Topological Properties
Globularity: 0.123274	Sterimol/B1: 2.11952	Sterimol/B2: 3.57533	Sterimol/B3: 4.89826
Sterimol/B4: 8.03957	Sterimol/L: 17.147

Surface and Volume Properties
Accessible surface: 603.938	Positive charged surface: 366.032	Negative charged surface: 237.905	Volume: 335.875
Hydrophobic surface: 514.317	Hydrophilic surface: 89.621

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

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.