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NCID-ZINC01873085

MMsINC code: MMs02377001

Type: Ionized
Formula: C₁₆H₂₀NO₅S-

SMILES:

S(CC(NC(OCc1ccccc1)=O)C(=O)[O-])C1OCCCC1

InChI:

InChI=1/C16H21NO5S/c18-15(19)13(11-23-14-8-4-5-9-21-14)17-16(20)22-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,17,20)(H,18,19)/p-1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7273 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.404 g/mol	logS: -3.63352	SlogP: 1.5575	Reactive groups: 0

Topological Properties
Globularity: 0.0645568	Sterimol/B1: 2.96056	Sterimol/B2: 3.08271	Sterimol/B3: 4.81457
Sterimol/B4: 7.85078	Sterimol/L: 17.8505

Surface and Volume Properties
Accessible surface: 615.536	Positive charged surface: 386.465	Negative charged surface: 229.071	Volume: 312.625
Hydrophobic surface: 451.433	Hydrophilic surface: 164.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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: 1

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Parent related molecule:

MMs02377000
NCID-ZINC01873085