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MMsINC code: MMs00934539

Type: Ionized
Formula: C₂₁H₂₄N₃O₃S+

SMILES:

s1c2c(nc1N(C(=O)Cc1ccccc1)CC[NH+](C)C)cc1OCCOc1c2

InChI:

InChI=1/C21H23N3O3S/c1-23(2)8-9-24(20(25)12-15-6-4-3-5-7-15)21-22-16-13-17-18(14-19(16)28-21)27-11-10-26-17/h3-7,13-14H,8-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1976 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -4.7203	SlogP: 1.78767	Reactive groups: 0

Topological Properties
Globularity: 0.0652315	Sterimol/B1: 2.52158	Sterimol/B2: 2.62954	Sterimol/B3: 5.07001
Sterimol/B4: 11.4339	Sterimol/L: 17.1868

Surface and Volume Properties
Accessible surface: 683.506	Positive charged surface: 485.928	Negative charged surface: 197.577	Volume: 380.25
Hydrophobic surface: 557.811	Hydrophilic surface: 125.695

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00934538
CHEMDIV-ZINC04359347