MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02016823

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C14H20N2O4S/c1-10-5-4-6-12(9-10)16-14(18)13(15-11(2)17)7-8-21(3,19)20/h4-6,9,13H,7-8H2,1-3H3,(H,15,17)(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7038 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.55376	SlogP: 0.87292	Reactive groups: 0

Topological Properties
Globularity: 0.0512791	Sterimol/B1: 3.11895	Sterimol/B2: 3.44807	Sterimol/B3: 3.79957
Sterimol/B4: 7.98631	Sterimol/L: 15.6297

Surface and Volume Properties
Accessible surface: 564.577	Positive charged surface: 331.506	Negative charged surface: 233.071	Volume: 289.25
Hydrophobic surface: 430.486	Hydrophilic surface: 134.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.