MMsINC Database Search


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MMsINC code: MMs01507648

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S(C(C(=O)NC(=O)NC)c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H20N2O2S/c1-12-9-10-15(11-13(12)2)23-16(14-7-5-4-6-8-14)17(21)20-18(22)19-3/h4-11,16H,1-3H3,(H2,19,20,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4346 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -5.52312	SlogP: 3.68794	Reactive groups: 0

Topological Properties
Globularity: 0.101203	Sterimol/B1: 2.96461	Sterimol/B2: 4.3754	Sterimol/B3: 5.78346
Sterimol/B4: 6.41218	Sterimol/L: 14.9888

Surface and Volume Properties
Accessible surface: 594.573	Positive charged surface: 366.088	Negative charged surface: 228.485	Volume: 320
Hydrophobic surface: 485.222	Hydrophilic surface: 109.351

Pharmacophoric Properties
Hydrogen bond donors: 2	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.