MMsINC Database Search


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MMsINC code: MMs01229510

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(CC(=O)C(C)(C)C)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C14H16N2O2S/c1-14(2,3)11(17)8-19-13-15-10-7-5-4-6-9(10)12(18)16-13/h4-7H,8H2,1-3H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3922 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -4.18331	SlogP: 2.7659	Reactive groups: 1

Topological Properties
Globularity: 0.043287	Sterimol/B1: 3.62391	Sterimol/B2: 3.62441	Sterimol/B3: 4.26411
Sterimol/B4: 5.20826	Sterimol/L: 15.102

Surface and Volume Properties
Accessible surface: 510.066	Positive charged surface: 291.358	Negative charged surface: 218.708	Volume: 262.125
Hydrophobic surface: 313.946	Hydrophilic surface: 196.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.