MMsINC Database Search


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MMsINC code: MMs02907003

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

S(CCOc1ccc(cc1)C)c1ncnc2c1CCC2

InChI:

InChI=1/C16H18N2OS/c1-12-5-7-13(8-6-12)19-9-10-20-16-14-3-2-4-15(14)17-11-18-16/h5-8,11H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9971 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -4.51263	SlogP: 3.44476	Reactive groups: 0

Topological Properties
Globularity: 0.0107129	Sterimol/B1: 2.627	Sterimol/B2: 2.8546	Sterimol/B3: 2.977
Sterimol/B4: 5.87628	Sterimol/L: 18.4247

Surface and Volume Properties
Accessible surface: 562.302	Positive charged surface: 382.065	Negative charged surface: 180.237	Volume: 281.5
Hydrophobic surface: 466.292	Hydrophilic surface: 96.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.