MMsINC Database Search


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MMsINC code: MMs01543902

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

s1cccc1C(NC(=O)COC(=O)c1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C19H24N2O3S/c1-4-21(5-2)16-10-8-15(9-11-16)19(23)24-13-18(22)20-14(3)17-7-6-12-25-17/h6-12,14H,4-5,13H2,1-3H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8151 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.42279	SlogP: 3.724	Reactive groups: 0

Topological Properties
Globularity: 0.0309369	Sterimol/B1: 2.49254	Sterimol/B2: 3.07516	Sterimol/B3: 4.19709
Sterimol/B4: 6.90148	Sterimol/L: 20.4625

Surface and Volume Properties
Accessible surface: 659.348	Positive charged surface: 399.583	Negative charged surface: 259.764	Volume: 354.625
Hydrophobic surface: 503.078	Hydrophilic surface: 156.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.