MMsINC Database Search


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MMsINC code: MMs00588384

Type: Neutral
Formula: C₁₉H₂₀N₂S

SMILES:

S(CCc1ccccc1)c1nc(c2c(n1)c(cc(c2)C)C)C

InChI:

InChI=1/C19H20N2S/c1-13-11-14(2)18-17(12-13)15(3)20-19(21-18)22-10-9-16-7-5-4-6-8-16/h4-8,11-12H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3872 kcal/mol

Physical Properties
Molecular Weight: 308.449 g/mol	logS: -6.53471	SlogP: 4.88983	Reactive groups: 0

Topological Properties
Globularity: 0.0377121	Sterimol/B1: 2.78224	Sterimol/B2: 3.61599	Sterimol/B3: 3.6191
Sterimol/B4: 6.59721	Sterimol/L: 17.5118

Surface and Volume Properties
Accessible surface: 594.565	Positive charged surface: 352.733	Negative charged surface: 236.521	Volume: 315.75
Hydrophobic surface: 532.179	Hydrophilic surface: 62.386

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.