MMsINC Database Search


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MMsINC code: MMs00288397

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(CC(=O)N1CC(CCC1)C)c1oc2c(n1)cccc2

InChI:

InChI=1/C15H18N2O2S/c1-11-5-4-8-17(9-11)14(18)10-20-15-16-12-6-2-3-7-13(12)19-15/h2-3,6-7,11H,4-5,8-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9605 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -4.66053	SlogP: 3.1784	Reactive groups: 0

Topological Properties
Globularity: 0.0221973	Sterimol/B1: 2.62801	Sterimol/B2: 3.49175	Sterimol/B3: 3.86564
Sterimol/B4: 4.83599	Sterimol/L: 17.6676

Surface and Volume Properties
Accessible surface: 543.283	Positive charged surface: 348.589	Negative charged surface: 194.694	Volume: 276.875
Hydrophobic surface: 405.607	Hydrophilic surface: 137.676

Pharmacophoric Properties
Hydrogen bond donors: 0	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.