MMsINC Database Search


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MMsINC code: MMs02661177

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S\1C=C(N(CCO)/C/1=N\c1ccccc1C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.618 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -4.24067	SlogP: 4.02222	Reactive groups: 0

Topological Properties
Globularity: 0.228587	Sterimol/B1: 3.18909	Sterimol/B2: 3.32489	Sterimol/B3: 5.37483
Sterimol/B4: 6.26787	Sterimol/L: 13.0079

Surface and Volume Properties
Accessible surface: 513.978	Positive charged surface: 291.532	Negative charged surface: 222.446	Volume: 301.375
Hydrophobic surface: 415.775	Hydrophilic surface: 98.203

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.