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NCID-ZINC01602802

MMsINC code: MMs02255576

Type: Ionized
Formula: C₁₇H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC(NC=O)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O5S/c1-12-2-8-15(9-3-12)25(23,24)19-14-6-4-13(5-7-14)10-16(17(21)22)18-11-20/h2-9,11,16,19H,10H2,1H3,(H,18,20)(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8469 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -3.88081	SlogP: 0.20279	Reactive groups: 0

Topological Properties
Globularity: 0.129963	Sterimol/B1: 2.02449	Sterimol/B2: 3.13116	Sterimol/B3: 4.71516
Sterimol/B4: 8.29963	Sterimol/L: 14.6306

Surface and Volume Properties
Accessible surface: 580.055	Positive charged surface: 316.994	Negative charged surface: 263.061	Volume: 322
Hydrophobic surface: 347.421	Hydrophilic surface: 232.634

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02255575
NCID-ZINC01602802