MMsINC Database Search


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MMsINC code: MMs01209470

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S1CC(=O)N(CC(=O)NC(C)C)C1c1ccc(cc1)C

InChI:

InChI=1/C15H20N2O2S/c1-10(2)16-13(18)8-17-14(19)9-20-15(17)12-6-4-11(3)5-7-12/h4-7,10,15H,8-9H2,1-3H3,(H,16,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7738 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -3.74738	SlogP: 2.18912	Reactive groups: 0

Topological Properties
Globularity: 0.0970339	Sterimol/B1: 2.43761	Sterimol/B2: 2.90917	Sterimol/B3: 4.29437
Sterimol/B4: 8.81324	Sterimol/L: 14.767

Surface and Volume Properties
Accessible surface: 546.079	Positive charged surface: 344.445	Negative charged surface: 201.634	Volume: 286.5
Hydrophobic surface: 397.121	Hydrophilic surface: 148.958

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.