MMsINC Database Search


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MMsINC code: MMs00706707

Type: Neutral
Formula: C₁₉H₂₀N₂OS

SMILES:

S(CCCC)C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C

InChI:

InChI=1/C19H20N2OS/c1-3-4-12-23-19-20-17-11-6-5-10-16(17)18(22)21(19)15-9-7-8-14(2)13-15/h5-11,13H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1233 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -6.47528	SlogP: 5.17622	Reactive groups: 0

Topological Properties
Globularity: 0.106297	Sterimol/B1: 3.92979	Sterimol/B2: 4.42432	Sterimol/B3: 4.55
Sterimol/B4: 9.13096	Sterimol/L: 14.0288

Surface and Volume Properties
Accessible surface: 597.966	Positive charged surface: 382.019	Negative charged surface: 215.947	Volume: 322.125
Hydrophobic surface: 518.449	Hydrophilic surface: 79.517

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.