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PUBCHEM-ZINC06186205

MMsINC code: MMs03587306

Type: Ionized
Formula: C₂₂H₃₀N₃O₃S+

SMILES:

S(CC(NC(=O)C)C(=O)NCC[NH+](C)C)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C22H29N3O3S/c1-17(26)24-21(22(27)23-13-14-25(2)3)16-29-20-11-9-19(10-12-20)28-15-18-7-5-4-6-8-18/h4-12,21H,13-16H2,1-3H3,(H,23,27)(H,24,26)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0762 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.566 g/mol	logS: -4.45056	SlogP: 1.3895	Reactive groups: 0

Topological Properties
Globularity: 0.0689492	Sterimol/B1: 2.18593	Sterimol/B2: 2.55822	Sterimol/B3: 6.89816
Sterimol/B4: 11.0811	Sterimol/L: 20.9159

Surface and Volume Properties
Accessible surface: 772.79	Positive charged surface: 532.515	Negative charged surface: 240.275	Volume: 421.875
Hydrophobic surface: 601.414	Hydrophilic surface: 171.376

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03587305
PUBCHEM-ZINC06186205