MMsINC Database Search


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MMsINC code: MMs01028576

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S1N(C(CC)C(=O)NC(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C14H18N2O2S/c1-4-11(13(17)15-9(2)3)16-14(18)10-7-5-6-8-12(10)19-16/h5-9,11H,4H2,1-3H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0881 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -4.06315	SlogP: 2.4527	Reactive groups: 0

Topological Properties
Globularity: 0.101096	Sterimol/B1: 2.0885	Sterimol/B2: 2.70889	Sterimol/B3: 4.58629
Sterimol/B4: 7.07627	Sterimol/L: 15.1922

Surface and Volume Properties
Accessible surface: 507.564	Positive charged surface: 303.42	Negative charged surface: 204.144	Volume: 267.125
Hydrophobic surface: 397.173	Hydrophilic surface: 110.391

Pharmacophoric Properties
Hydrogen bond donors: 1	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.