MMsINC Database Search


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MMsINC code: MMs03938257

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(Oc1c2nc(ccc2ccc1)C)(=O)(=O)N1CCCCC1

InChI:

InChI=1/C15H18N2O3S/c1-12-8-9-13-6-5-7-14(15(13)16-12)20-21(18,19)17-10-3-2-4-11-17/h5-9H,2-4,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5197 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.0873	SlogP: 2.65272	Reactive groups: 0

Topological Properties
Globularity: 0.208689	Sterimol/B1: 2.29148	Sterimol/B2: 2.45912	Sterimol/B3: 5.40375
Sterimol/B4: 7.85739	Sterimol/L: 12.0626

Surface and Volume Properties
Accessible surface: 477.887	Positive charged surface: 287.807	Negative charged surface: 186.582	Volume: 278.125
Hydrophobic surface: 403.782	Hydrophilic surface: 74.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.