MMsINC Database Search


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MMsINC code: MMs00071107

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)NC1CCCC1)cccc2

InChI:

InChI=1/C15H18N2O2S/c18-14(16-10-5-1-2-6-10)9-13-15(19)17-11-7-3-4-8-12(11)20-13/h3-4,7-8,10,13H,1-2,5-6,9H2,(H,16,18)(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4795 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.76762	SlogP: 2.5483	Reactive groups: 0

Topological Properties
Globularity: 0.0728835	Sterimol/B1: 2.52031	Sterimol/B2: 3.19222	Sterimol/B3: 4.75789
Sterimol/B4: 7.03131	Sterimol/L: 14.6339

Surface and Volume Properties
Accessible surface: 521.237	Positive charged surface: 324.794	Negative charged surface: 196.442	Volume: 274
Hydrophobic surface: 395.217	Hydrophilic surface: 126.02

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.