MMsINC Database Search


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MMsINC code: MMs02661150

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S\1C=C(N(CCO)/C/1=N\c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C18H18N2OS/c1-14-6-5-9-16(12-14)19-18-20(10-11-21)17(13-22-18)15-7-3-2-4-8-15/h2-9,12-13,21H,10-11H2,1H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.867 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -4.55412	SlogP: 4.02222	Reactive groups: 0

Topological Properties
Globularity: 0.182159	Sterimol/B1: 2.4113	Sterimol/B2: 2.69117	Sterimol/B3: 5.50072
Sterimol/B4: 7.39826	Sterimol/L: 14.024

Surface and Volume Properties
Accessible surface: 525.757	Positive charged surface: 303.597	Negative charged surface: 222.16	Volume: 302.625
Hydrophobic surface: 425.464	Hydrophilic surface: 100.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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.