MMsINC Database Search


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

MMsINC code: MMs00995263

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2)C)CCC)C

InChI:

InChI=1/C15H20N2O3S/c1-4-7-17(21(3,19)20)10-13-9-12-6-5-11(2)8-14(12)16-15(13)18/h5-6,8-9H,4,7,10H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.848 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -3.11172	SlogP: 2.00212	Reactive groups: 0

Topological Properties
Globularity: 0.0492119	Sterimol/B1: 2.31711	Sterimol/B2: 3.61397	Sterimol/B3: 3.76037
Sterimol/B4: 7.45307	Sterimol/L: 15.5527

Surface and Volume Properties
Accessible surface: 525.566	Positive charged surface: 323.14	Negative charged surface: 202.426	Volume: 288.875
Hydrophobic surface: 392.216	Hydrophilic surface: 133.35

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.