MMsINC Database Search


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MMsINC code: MMs01164596

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

s1cccc1C(=O)N(C(C)C)CC(=O)NCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H23N3O3S/c1-13(2)22(19(25)16-5-4-10-26-16)12-18(24)20-11-17(23)21-15-8-6-14(3)7-9-15/h4-10,13H,11-12H2,1-3H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.331 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -4.52903	SlogP: 2.66202	Reactive groups: 0

Topological Properties
Globularity: 0.0523962	Sterimol/B1: 2.59012	Sterimol/B2: 4.23012	Sterimol/B3: 4.59224
Sterimol/B4: 6.91458	Sterimol/L: 18.4845

Surface and Volume Properties
Accessible surface: 649.381	Positive charged surface: 399.485	Negative charged surface: 249.896	Volume: 354.625
Hydrophobic surface: 509.58	Hydrophilic surface: 139.801

Pharmacophoric Properties
Hydrogen bond donors: 2	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.