MMsINC Database Search


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MMsINC code: MMs01029879

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C19H21N3O2S/c1-13-10-14(2)21-19-18(13)22(17(24)12-25-19)11-16(23)20-9-8-15-6-4-3-5-7-15/h3-7,10H,8-9,11-12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.4 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.18014	SlogP: 2.49601	Reactive groups: 0

Topological Properties
Globularity: 0.10746	Sterimol/B1: 2.02483	Sterimol/B2: 5.1429	Sterimol/B3: 5.31173
Sterimol/B4: 7.25786	Sterimol/L: 17.4131

Surface and Volume Properties
Accessible surface: 624.954	Positive charged surface: 382.229	Negative charged surface: 242.725	Volume: 340.125
Hydrophobic surface: 500.09	Hydrophilic surface: 124.864

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.