MMsINC Database Search


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MMsINC code: MMs02443233

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S\1CC(O)CN(/C/1=N/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2OS/c1-13-7-9-15(10-8-13)19-11-16(20)12-21-17(19)18-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3/b18-17-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8008 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -4.86767	SlogP: 3.59682	Reactive groups: 0

Topological Properties
Globularity: 0.037135	Sterimol/B1: 3.05036	Sterimol/B2: 3.2904	Sterimol/B3: 3.51264
Sterimol/B4: 8.68829	Sterimol/L: 14.8724

Surface and Volume Properties
Accessible surface: 530.124	Positive charged surface: 311.401	Negative charged surface: 218.723	Volume: 291.25
Hydrophobic surface: 439.236	Hydrophilic surface: 90.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.