MMsINC Database Search


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MMsINC code: MMs01209562

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S1C(C)C(=O)N(CC(=O)NCC)C1c1occc1

InChI:

InChI=1/C12H16N2O3S/c1-3-13-10(15)7-14-11(16)8(2)18-12(14)9-5-4-6-17-9/h4-6,8,12H,3,7H2,1-2H3,(H,13,15)/t8-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7935 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -3.02503	SlogP: 1.4737	Reactive groups: 0

Topological Properties
Globularity: 0.0975659	Sterimol/B1: 3.27974	Sterimol/B2: 3.75844	Sterimol/B3: 4.68409
Sterimol/B4: 6.49608	Sterimol/L: 13.507

Surface and Volume Properties
Accessible surface: 498.866	Positive charged surface: 303.359	Negative charged surface: 195.507	Volume: 248
Hydrophobic surface: 342.418	Hydrophilic surface: 156.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.