MMsINC Database Search


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MMsINC code: MMs00130135

Type: Neutral
Formula: C₁₈H₁₈N₂S

SMILES:

S(Cc1ncccc1)c1nc2cc(ccc2cc1CC)C

InChI:

InChI=1/C18H18N2S/c1-3-14-11-15-8-7-13(2)10-17(15)20-18(14)21-12-16-6-4-5-9-19-16/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2174 kcal/mol

Physical Properties
Molecular Weight: 294.422 g/mol	logS: -5.11837	SlogP: 5.05929	Reactive groups: 0

Topological Properties
Globularity: 0.0561087	Sterimol/B1: 2.44394	Sterimol/B2: 2.96968	Sterimol/B3: 4.31425
Sterimol/B4: 9.34519	Sterimol/L: 16.1699

Surface and Volume Properties
Accessible surface: 562.473	Positive charged surface: 355.886	Negative charged surface: 200.91	Volume: 298.125
Hydrophobic surface: 489.486	Hydrophilic surface: 72.987

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.