MMsINC Database Search


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MMsINC code: MMs01029875

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C19H21N3O2S/c1-11-5-6-15(8-12(11)2)21-16(23)9-22-17(24)10-25-19-18(22)13(3)7-14(4)20-19/h5-8H,9-10H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.439 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -5.12247	SlogP: 3.39268	Reactive groups: 0

Topological Properties
Globularity: 0.114263	Sterimol/B1: 3.33655	Sterimol/B2: 4.66812	Sterimol/B3: 4.78518
Sterimol/B4: 6.98104	Sterimol/L: 16.1698

Surface and Volume Properties
Accessible surface: 615.698	Positive charged surface: 369.807	Negative charged surface: 245.891	Volume: 337.375
Hydrophobic surface: 491.83	Hydrophilic surface: 123.868

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.