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NCID-ZINC01718678

MMsINC code: MMs02343977

Type: Ionized
Formula: C₁₆H₁₇N₂O₄S-

SMILES:

S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)Cc1ccccc1

InChI:

InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7903 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -3.74006	SlogP: -0.47393	Reactive groups: 0

Topological Properties
Globularity: 0.100809	Sterimol/B1: 2.61507	Sterimol/B2: 3.31343	Sterimol/B3: 4.80484
Sterimol/B4: 5.72612	Sterimol/L: 16.0449

Surface and Volume Properties
Accessible surface: 559.972	Positive charged surface: 266.405	Negative charged surface: 257.774	Volume: 303.75
Hydrophobic surface: 347.684	Hydrophilic surface: 212.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02343976
NCID-ZINC01718678