MMsINC Database Search


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MMsINC code: MMs01487715

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

s1cccc1CNC(=O)C(NC(=O)c1ccc(OCC)cc1)C(C)C

InChI:

InChI=1/C19H24N2O3S/c1-4-24-15-9-7-14(8-10-15)18(22)21-17(13(2)3)19(23)20-12-16-6-5-11-25-16/h5-11,13,17H,4,12H2,1-3H3,(H,20,23)(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0627 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.38649	SlogP: 3.484	Reactive groups: 0

Topological Properties
Globularity: 0.0565638	Sterimol/B1: 2.87143	Sterimol/B2: 3.95961	Sterimol/B3: 4.2065
Sterimol/B4: 6.96153	Sterimol/L: 20.5402

Surface and Volume Properties
Accessible surface: 658.137	Positive charged surface: 389.636	Negative charged surface: 268.501	Volume: 351
Hydrophobic surface: 524.682	Hydrophilic surface: 133.455

Pharmacophoric Properties
Hydrogen bond donors: 2	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.