MMsINC Database Search


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MMsINC code: MMs01260802

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

s1c(cnc1NC(=O)c1ccc(OCCCC)cc1)C

InChI:

InChI=1/C15H18N2O2S/c1-3-4-9-19-13-7-5-12(6-8-13)14(18)17-15-16-10-11(2)20-15/h5-8,10H,3-4,9H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4198 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -4.23421	SlogP: 3.88272	Reactive groups: 0

Topological Properties
Globularity: 0.00752922	Sterimol/B1: 2.37526	Sterimol/B2: 2.5122	Sterimol/B3: 3.00545
Sterimol/B4: 5.63609	Sterimol/L: 20.0546

Surface and Volume Properties
Accessible surface: 567.584	Positive charged surface: 362.795	Negative charged surface: 204.788	Volume: 279.75
Hydrophobic surface: 477.468	Hydrophilic surface: 90.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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.