MMsINC Database Search


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MMsINC code: MMs01611339

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S1c2c(NC(=O)C1C)cc(cc2)C(=O)NC(C)C

InChI:

InChI=1/C13H16N2O2S/c1-7(2)14-13(17)9-4-5-11-10(6-9)15-12(16)8(3)18-11/h4-8H,1-3H3,(H,14,17)(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4485 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -3.88497	SlogP: 2.2575	Reactive groups: 0

Topological Properties
Globularity: 0.0320023	Sterimol/B1: 3.20686	Sterimol/B2: 3.22377	Sterimol/B3: 3.79459
Sterimol/B4: 4.15581	Sterimol/L: 15.8929

Surface and Volume Properties
Accessible surface: 489.815	Positive charged surface: 294.833	Negative charged surface: 194.983	Volume: 250
Hydrophobic surface: 295.306	Hydrophilic surface: 194.509

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.