MMsINC Database Search


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MMsINC code: MMs02906991

Type: Neutral
Formula: C₁₅H₁₈N₂OS

SMILES:

S(CCCOc1ccc(cc1)C)c1ncnc(c1)C

InChI:

InChI=1/C15H18N2OS/c1-12-4-6-14(7-5-12)18-8-3-9-19-15-10-13(2)16-11-17-15/h4-7,10-11H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8607 kcal/mol

Physical Properties
Molecular Weight: 274.388 g/mol	logS: -4.4542	SlogP: 3.65464	Reactive groups: 0

Topological Properties
Globularity: 0.00821684	Sterimol/B1: 2.51227	Sterimol/B2: 2.51491	Sterimol/B3: 3.33574
Sterimol/B4: 5.24822	Sterimol/L: 19.3952

Surface and Volume Properties
Accessible surface: 562.706	Positive charged surface: 367.23	Negative charged surface: 195.476	Volume: 277.375
Hydrophobic surface: 464.147	Hydrophilic surface: 98.559

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.