MMsINC Database Search


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MMsINC code: MMs00986986

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S1CCC(=O)N(c2c1cccc2)CC(=O)NC(CC)C

InChI:

InChI=1/C15H20N2O2S/c1-3-11(2)16-14(18)10-17-12-6-4-5-7-13(12)20-9-8-15(17)19/h4-7,11H,3,8-10H2,1-2H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6312 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -3.5619	SlogP: 2.4301	Reactive groups: 0

Topological Properties
Globularity: 0.121836	Sterimol/B1: 3.30289	Sterimol/B2: 3.72798	Sterimol/B3: 3.9622
Sterimol/B4: 6.68598	Sterimol/L: 12.8299

Surface and Volume Properties
Accessible surface: 526.847	Positive charged surface: 344.095	Negative charged surface: 182.752	Volume: 284
Hydrophobic surface: 398.241	Hydrophilic surface: 128.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.