MMsINC Database Search


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MMsINC code: MMs01674016

Type: Tautomer
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(C)c1ccc(cc1)CNCC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H18N2O3S/c1-22-15-8-2-12(3-9-15)10-17-11-16(19)13-4-6-14(7-5-13)18(20)21/h2-9,16-17,19H,10-11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.555 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -4.50237	SlogP: 3.5018	Reactive groups: 0

Topological Properties
Globularity: 0.0292508	Sterimol/B1: 2.69439	Sterimol/B2: 2.86414	Sterimol/B3: 3.78951
Sterimol/B4: 5.18599	Sterimol/L: 20.0352

Surface and Volume Properties
Accessible surface: 579.7	Positive charged surface: 295.479	Negative charged surface: 284.22	Volume: 298.75
Hydrophobic surface: 394.113	Hydrophilic surface: 185.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01674015
ENAMINE-ZINC06559607