MMsINC Database Search


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

MMsINC code: MMs01998274

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S1C(C)C(=O)N(CC(=O)Nc2ccccc2)C(=O)C1C

InChI:

InChI=1/C14H16N2O3S/c1-9-13(18)16(14(19)10(2)20-9)8-12(17)15-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,17)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2717 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -3.836	SlogP: 1.5041	Reactive groups: 0

Topological Properties
Globularity: 0.14354	Sterimol/B1: 2.22282	Sterimol/B2: 3.64994	Sterimol/B3: 4.73271
Sterimol/B4: 6.6855	Sterimol/L: 14.5816

Surface and Volume Properties
Accessible surface: 510.426	Positive charged surface: 297.591	Negative charged surface: 212.835	Volume: 265.375
Hydrophobic surface: 346.414	Hydrophilic surface: 164.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.