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PUBCHEM-ZINC06385279

MMsINC code: MMs03699504

Type: Ionized
Formula: C₂₃H₃₂N₃O₃S+

SMILES:

S(CC(O)Cc1ccccc1C(=O)NCC)c1ccccc1C(=O)NCC[NH+](C)C

InChI:

InChI=1/C23H31N3O3S/c1-4-24-22(28)19-10-6-5-9-17(19)15-18(27)16-30-21-12-8-7-11-20(21)23(29)25-13-14-26(2)3/h5-12,18,27H,4,13-16H2,1-3H3,(H,24,28)(H,25,29)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4676 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 430.593 g/mol	logS: -4.52608	SlogP: 1.00627	Reactive groups: 0

Topological Properties
Globularity: 0.13589	Sterimol/B1: 2.53794	Sterimol/B2: 4.68649	Sterimol/B3: 8.38962
Sterimol/B4: 9.54251	Sterimol/L: 18.5109

Surface and Volume Properties
Accessible surface: 785.439	Positive charged surface: 570.216	Negative charged surface: 215.223	Volume: 436.625
Hydrophobic surface: 598.149	Hydrophilic surface: 187.29

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03699503
PUBCHEM-ZINC06385279