MMsINC Database Search


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MMsINC code: MMs03077667

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(CC)C1C2N(CC1)C(=O)C(NC2=O)Cc1ccccc1

InChI:

InChI=1/C16H20N2O2S/c1-2-21-13-8-9-18-14(13)15(19)17-12(16(18)20)10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3,(H,17,19)/t12-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5534 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.4776	SlogP: 1.45007	Reactive groups: 0

Topological Properties
Globularity: 0.0450571	Sterimol/B1: 2.57415	Sterimol/B2: 2.61346	Sterimol/B3: 3.54818
Sterimol/B4: 7.45726	Sterimol/L: 16.5435

Surface and Volume Properties
Accessible surface: 539.78	Positive charged surface: 344.131	Negative charged surface: 195.649	Volume: 292.625
Hydrophobic surface: 405.197	Hydrophilic surface: 134.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.