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NCID-ZINC04962421

MMsINC code: MMs02419136

Type: Ionized
Formula: C₁₉H₂₆N₃O₆S-

SMILES:

S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CCCc1ccccc1

InChI:

InChI=1/C19H27N3O6S/c20-14(19(27)28)8-9-16(23)22-15(18(26)21-11-17(24)25)12-29-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/p-1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2929 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.498 g/mol	logS: -3.22194	SlogP: -3.15613	Reactive groups: 0

Topological Properties
Globularity: 0.0525891	Sterimol/B1: 3.17866	Sterimol/B2: 4.16963	Sterimol/B3: 4.34447
Sterimol/B4: 11.5096	Sterimol/L: 20.0281

Surface and Volume Properties
Accessible surface: 761.755	Positive charged surface: 453.827	Negative charged surface: 307.928	Volume: 390.5
Hydrophobic surface: 420.567	Hydrophilic surface: 341.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs02419135
NCID-ZINC04962421