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MMsINC code: MMs01710795

Type: Tautomer
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C(=O)NCC1N(CCC1)CC)C

InChI:

InChI=1/C16H24N2O3S/c1-3-18-10-4-5-15(18)11-17-16(19)14-8-6-13(7-9-14)12-22(2,20)21/h6-9,15H,3-5,10-12H2,1-2H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1094 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.39322	SlogP: 1.7117	Reactive groups: 0

Topological Properties
Globularity: 0.0345117	Sterimol/B1: 2.93027	Sterimol/B2: 2.94989	Sterimol/B3: 3.90895
Sterimol/B4: 6.10733	Sterimol/L: 18.7475

Surface and Volume Properties
Accessible surface: 598.516	Positive charged surface: 390.342	Negative charged surface: 208.173	Volume: 314.375
Hydrophobic surface: 473.044	Hydrophilic surface: 125.472

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01710794
ENAMINE-ZINC06882183