MMsINC Database Search


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MMsINC code: MMs02952328

Type: Neutral
Formula: C₁₉H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)NCCC=1CCCCC=1)C)c1ccc(cc1)C)C

InChI:

InChI=1/C19H28N2O3S/c1-15-9-11-18(12-10-15)21(25(3,23)24)16(2)19(22)20-14-13-17-7-5-4-6-8-17/h7,9-12,16H,4-6,8,13-14H2,1-3H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6808 kcal/mol

Physical Properties
Molecular Weight: 364.51 g/mol	logS: -4.23949	SlogP: 3.15622	Reactive groups: 0

Topological Properties
Globularity: 0.123933	Sterimol/B1: 2.05727	Sterimol/B2: 3.59063	Sterimol/B3: 5.07259
Sterimol/B4: 9.45564	Sterimol/L: 16.2879

Surface and Volume Properties
Accessible surface: 645.353	Positive charged surface: 416.587	Negative charged surface: 228.766	Volume: 357.875
Hydrophobic surface: 533.919	Hydrophilic surface: 111.434

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

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Ions/Tautomers related molecules: no related molecules available.