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NCID-ZINC01623381

MMsINC code: MMs02270719

Type: Ionized
Formula: C₁₉H₁₉N₂O₄S-

SMILES:

S(Cc1ccccc1)CC(NC(=O)CNC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C19H20N2O4S/c22-17(11-20-18(23)15-9-5-2-6-10-15)21-16(19(24)25)13-26-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,23)(H,21,22)(H,24,25)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9706 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -4.71965	SlogP: 0.8509	Reactive groups: 0

Topological Properties
Globularity: 0.0647857	Sterimol/B1: 2.55219	Sterimol/B2: 3.41478	Sterimol/B3: 3.59777
Sterimol/B4: 11.1386	Sterimol/L: 16.8656

Surface and Volume Properties
Accessible surface: 666.455	Positive charged surface: 361.353	Negative charged surface: 305.102	Volume: 348.75
Hydrophobic surface: 475.051	Hydrophilic surface: 191.404

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02270718
NCID-ZINC01623381