MMsINC Database Search


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MMsINC code: MMs00977612

Type: Ionized
Formula: C₁₇H₂₃N₂O₂S+

SMILES:

S(=O)(=O)(NCC([NH+](C)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O2S/c1-14-9-11-16(12-10-14)22(20,21)18-13-17(19(2)3)15-7-5-4-6-8-15/h4-12,17-18H,13H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5123 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -3.33818	SlogP: 1.25462	Reactive groups: 0

Topological Properties
Globularity: 0.227034	Sterimol/B1: 2.42572	Sterimol/B2: 4.17478	Sterimol/B3: 5.26558
Sterimol/B4: 7.7755	Sterimol/L: 14.7605

Surface and Volume Properties
Accessible surface: 551.194	Positive charged surface: 352.552	Negative charged surface: 198.642	Volume: 319.75
Hydrophobic surface: 438.174	Hydrophilic surface: 113.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00977611
CHEMDIV-ZINC04993832