MMsINC Database Search


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MMsINC code: MMs02129359

Type: Neutral
Formula: C₁₈H₁₈N₂S

SMILES:

S(c1ncccc1-n1c(ccc1C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3269 kcal/mol

Physical Properties
Molecular Weight: 294.422 g/mol	logS: -4.54505	SlogP: 4.94876	Reactive groups: 0

Topological Properties
Globularity: 0.195869	Sterimol/B1: 4.11874	Sterimol/B2: 4.33887	Sterimol/B3: 4.49288
Sterimol/B4: 4.93712	Sterimol/L: 14.3285

Surface and Volume Properties
Accessible surface: 549.582	Positive charged surface: 341.104	Negative charged surface: 208.478	Volume: 300.125
Hydrophobic surface: 529.047	Hydrophilic surface: 20.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.