MMsINC Database Search


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MMsINC code: MMs02641478

Type: Neutral
Formula: C₁₅H₂₂N₂O₂S

SMILES:

s1cccc1CNC(=O)C1CC(=O)N(C1)CCC(C)C

InChI:

InChI=1/C15H22N2O2S/c1-11(2)5-6-17-10-12(8-14(17)18)15(19)16-9-13-4-3-7-20-13/h3-4,7,11-12H,5-6,8-10H2,1-2H3,(H,16,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.019 kcal/mol

Physical Properties
Molecular Weight: 294.419 g/mol	logS: -2.75092	SlogP: 2.5253	Reactive groups: 0

Topological Properties
Globularity: 0.0542565	Sterimol/B1: 2.51776	Sterimol/B2: 3.13143	Sterimol/B3: 4.04594
Sterimol/B4: 5.4928	Sterimol/L: 18.6532

Surface and Volume Properties
Accessible surface: 568.189	Positive charged surface: 358.258	Negative charged surface: 209.931	Volume: 293.125
Hydrophobic surface: 443.008	Hydrophilic surface: 125.181

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.