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PUBCHEM-ZINC02583077

MMsINC code: MMs02904374

Type: Ionized
Formula: C₂₁H₂₀NO₄S-

SMILES:

S1CN(C(OCC2c3c(-c4c2cccc4)cccc3)=O)C(C(=O)[O-])C1(C)C

InChI:

InChI=1/C21H21NO4S/c1-21(2)18(19(23)24)22(12-27-21)20(25)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8671 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -5.74358	SlogP: 2.8389	Reactive groups: 0

Topological Properties
Globularity: 0.0458805	Sterimol/B1: 2.49171	Sterimol/B2: 4.60564	Sterimol/B3: 4.83369
Sterimol/B4: 6.74573	Sterimol/L: 16.9277

Surface and Volume Properties
Accessible surface: 616.843	Positive charged surface: 318.233	Negative charged surface: 288.76	Volume: 357.75
Hydrophobic surface: 444.407	Hydrophilic surface: 172.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02904373
PUBCHEM-ZINC02583077