MMsINC Database Search


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MMsINC code: MMs01212056

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

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

InChI:

InChI=1/C17H24N2O2S/c1-11(2)9-14(16(21)18-4)19-15(20)10-22-17(19)13-7-5-12(3)6-8-13/h5-8,11,14,17H,9-10H2,1-4H3,(H,18,21)/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7263 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -4.65238	SlogP: 2.82522	Reactive groups: 0

Topological Properties
Globularity: 0.289662	Sterimol/B1: 2.82371	Sterimol/B2: 4.74255	Sterimol/B3: 6.02688
Sterimol/B4: 6.86598	Sterimol/L: 14.1422

Surface and Volume Properties
Accessible surface: 547.542	Positive charged surface: 370.042	Negative charged surface: 177.5	Volume: 316.625
Hydrophobic surface: 420.177	Hydrophilic surface: 127.365

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.