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MMsINC code: MMs01684004

Type: Neutral
Formula: C₂₃H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1ccc(cc1)C(=O)N1CC[NH+](CC1)CCC

InChI:

InChI=1/C23H29N3O3S/c1-2-13-24-15-17-25(18-16-24)23(27)20-9-11-21(12-10-20)30(28,29)26-14-5-7-19-6-3-4-8-22(19)26/h3-4,6,8-12H,2,5,7,13-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1519 kcal/mol

Physical Properties
Molecular Weight: 428.577 g/mol	logS: -4.0994	SlogP: 1.57877	Reactive groups: 0

Topological Properties
Globularity: 0.164496	Sterimol/B1: 2.44191	Sterimol/B2: 4.0023	Sterimol/B3: 5.9761
Sterimol/B4: 8.84583	Sterimol/L: 15.8519

Surface and Volume Properties
Accessible surface: 665.374	Positive charged surface: 456.236	Negative charged surface: 209.139	Volume: 415.875
Hydrophobic surface: 531.113	Hydrophilic surface: 134.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

MMs01684005
ENAMINE-ZINC06602793