MMsINC Database Search


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MMsINC code: MMs01212151

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S1CC(=O)N(C(C(=O)NC)C)C1c1ccccc1C

InChI:

InChI=1/C14H18N2O2S/c1-9-6-4-5-7-11(9)14-16(12(17)8-19-14)10(2)13(18)15-3/h4-7,10,14H,8H2,1-3H3,(H,15,18)/t10-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6086 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.42017	SlogP: 1.79902	Reactive groups: 0

Topological Properties
Globularity: 0.248387	Sterimol/B1: 3.03583	Sterimol/B2: 5.12273	Sterimol/B3: 5.16193
Sterimol/B4: 5.73474	Sterimol/L: 11.765

Surface and Volume Properties
Accessible surface: 481.626	Positive charged surface: 313.717	Negative charged surface: 167.909	Volume: 266.25
Hydrophobic surface: 374.459	Hydrophilic surface: 107.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.