MMsINC Database Search


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MMsINC code: MMs00721280

Type: Neutral
Formula: C₁₉H₂₀N₂S

SMILES:

S(Cc1ccccc1C)c1nc(c2cc(C)c(cc2n1)C)C

InChI:

InChI=1/C19H20N2S/c1-12-7-5-6-8-16(12)11-22-19-20-15(4)17-9-13(2)14(3)10-18(17)21-19/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5509 kcal/mol

Physical Properties
Molecular Weight: 308.449 g/mol	logS: -7.26061	SlogP: 5.42218	Reactive groups: 0

Topological Properties
Globularity: 0.0607794	Sterimol/B1: 2.212	Sterimol/B2: 4.53445	Sterimol/B3: 4.81214
Sterimol/B4: 6.22614	Sterimol/L: 17.6999

Surface and Volume Properties
Accessible surface: 572.915	Positive charged surface: 330.937	Negative charged surface: 237.363	Volume: 312.125
Hydrophobic surface: 509.213	Hydrophilic surface: 63.702

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.