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PUBCHEM-ZINC00625679

MMsINC code: MMs02715120

Type: Ionized
Formula: C₂₁H₂₁N₂O₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8597 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -5.11381	SlogP: 1.54527	Reactive groups: 0

Topological Properties
Globularity: 0.0974902	Sterimol/B1: 3.33592	Sterimol/B2: 3.99413	Sterimol/B3: 5.43779
Sterimol/B4: 5.95403	Sterimol/L: 17.407

Surface and Volume Properties
Accessible surface: 623.439	Positive charged surface: 368.103	Negative charged surface: 250.613	Volume: 371.75
Hydrophobic surface: 506.155	Hydrophilic surface: 117.284

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:

MMs02715119
PUBCHEM-ZINC00625679