MMsINC Database Search


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MMsINC code: MMs00402372

Type: Neutral
Formula: C₁₉H₂₂N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)N1CCC(CC1)C)c1ncccn1

InChI:

InChI=1/C19H22N4O2S/c1-14-7-11-23(12-8-14)18(25)15-3-5-16(6-4-15)22-17(24)13-26-19-20-9-2-10-21-19/h2-6,9-10,14H,7-8,11-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8482 kcal/mol

Physical Properties
Molecular Weight: 370.477 g/mol	logS: -5.21682	SlogP: 3.0795	Reactive groups: 0

Topological Properties
Globularity: 0.0212296	Sterimol/B1: 2.50492	Sterimol/B2: 2.56639	Sterimol/B3: 4.33531
Sterimol/B4: 6.14922	Sterimol/L: 21.8189

Surface and Volume Properties
Accessible surface: 649.451	Positive charged surface: 447.085	Negative charged surface: 202.366	Volume: 348.625
Hydrophobic surface: 485.521	Hydrophilic surface: 163.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.