MMsINC Database Search


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MMsINC code: MMs01212013

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S1CC(=O)N(C(CC(C)C)C(=O)N)C1c1cc(ccc1)C

InChI:

InChI=1/C16H22N2O2S/c1-10(2)7-13(15(17)20)18-14(19)9-21-16(18)12-6-4-5-11(3)8-12/h4-6,8,10,13,16H,7,9H2,1-3H3,(H2,17,20)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7765 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -4.75837	SlogP: 2.56452	Reactive groups: 0

Topological Properties
Globularity: 0.255152	Sterimol/B1: 3.74077	Sterimol/B2: 4.09822	Sterimol/B3: 4.74401
Sterimol/B4: 7.09417	Sterimol/L: 12.7813

Surface and Volume Properties
Accessible surface: 518.286	Positive charged surface: 325.514	Negative charged surface: 192.772	Volume: 300.75
Hydrophobic surface: 341.167	Hydrophilic surface: 177.119

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.