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PUBCHEM-ZINC06092845

MMsINC code: MMs03539014

Type: Ionized
Formula: C₂₁H₂₈NO₄S-

SMILES:

S1CC(=O)N(CCC2(O)CCCCC2)C1CCCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H29NO4S/c23-18-15-27-19(22(18)14-13-21(26)11-2-1-3-12-21)6-4-5-16-7-9-17(10-8-16)20(24)25/h7-10,19,26H,1-6,11-15H2,(H,24,25)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6294 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.524 g/mol	logS: -4.92515	SlogP: 2.35957	Reactive groups: 0

Topological Properties
Globularity: 0.0692362	Sterimol/B1: 2.40079	Sterimol/B2: 4.68456	Sterimol/B3: 5.15835
Sterimol/B4: 7.27086	Sterimol/L: 18.6905

Surface and Volume Properties
Accessible surface: 672.238	Positive charged surface: 420.749	Negative charged surface: 251.489	Volume: 381.5
Hydrophobic surface: 479.842	Hydrophilic surface: 192.396

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

MMs03539013
PUBCHEM-ZINC06092845