MMsINC Database Search


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MMsINC code: MMs02670344

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)NC(C)(C)C)cccc2

InChI:

InChI=1/C14H18N2O2S/c1-14(2,3)16-12(17)8-11-13(18)15-9-6-4-5-7-10(9)19-11/h4-7,11H,8H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8689 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.79333	SlogP: 2.4042	Reactive groups: 0

Topological Properties
Globularity: 0.0972946	Sterimol/B1: 3.48574	Sterimol/B2: 4.06795	Sterimol/B3: 4.62828
Sterimol/B4: 5.67565	Sterimol/L: 13.5862

Surface and Volume Properties
Accessible surface: 494.279	Positive charged surface: 298.7	Negative charged surface: 195.578	Volume: 265.125
Hydrophobic surface: 326.157	Hydrophilic surface: 168.122

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.