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PUBCHEM-ZINC06633810

MMsINC code: MMs03830664

Type: Ionized
Formula: C₂₃H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC(C)c1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H31N3O3S/c1-18(2)20-9-11-22(12-10-20)30(28,29)26-15-13-25(14-16-26)17-23(27)24-19(3)21-7-5-4-6-8-21/h4-12,18-19H,13-17H2,1-3H3,(H,24,27)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.55 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 430.593 g/mol	logS: -5.09282	SlogP: 1.6721	Reactive groups: 0

Topological Properties
Globularity: 0.064064	Sterimol/B1: 3.73945	Sterimol/B2: 3.87808	Sterimol/B3: 4.31091
Sterimol/B4: 7.56447	Sterimol/L: 21.5133

Surface and Volume Properties
Accessible surface: 747.511	Positive charged surface: 492.415	Negative charged surface: 255.096	Volume: 429.375
Hydrophobic surface: 575.33	Hydrophilic surface: 172.181

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

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Parent related molecule:

MMs03830663
PUBCHEM-ZINC06633810