MMsINC Database Search


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MMsINC code: MMs02653303

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S1CC(N(C1)C(=O)C(C)C)C(=O)NCc1ccccc1

InChI:

InChI=1/C15H20N2O2S/c1-11(2)15(19)17-10-20-9-13(17)14(18)16-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9188 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -2.85471	SlogP: 2.1267	Reactive groups: 0

Topological Properties
Globularity: 0.066423	Sterimol/B1: 2.09405	Sterimol/B2: 3.11361	Sterimol/B3: 3.70004
Sterimol/B4: 7.50864	Sterimol/L: 16.0931

Surface and Volume Properties
Accessible surface: 536.537	Positive charged surface: 330.85	Negative charged surface: 205.687	Volume: 283.875
Hydrophobic surface: 391.437	Hydrophilic surface: 145.1

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.