MMsINC Database Search


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MMsINC code: MMs00848120

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

s1c2cc(OCC)ccc2nc1C(=O)N1CCCCC1

InChI:

InChI=1/C15H18N2O2S/c1-2-19-11-6-7-12-13(10-11)20-14(16-12)15(18)17-8-4-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6053 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.07369	SlogP: 3.3211	Reactive groups: 0

Topological Properties
Globularity: 0.0238022	Sterimol/B1: 2.93082	Sterimol/B2: 3.29154	Sterimol/B3: 3.76774
Sterimol/B4: 5.14331	Sterimol/L: 17.4261

Surface and Volume Properties
Accessible surface: 535.232	Positive charged surface: 357.503	Negative charged surface: 177.729	Volume: 274.375
Hydrophobic surface: 448.61	Hydrophilic surface: 86.622

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.