MMsINC Database Search


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MMsINC code: MMs00279461

Type: Ionized
Formula: C₁₆H₁₅N₂O₄S-

SMILES:

S1C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(=O)[O-])=C(C1)C

InChI:

InChI=1/C16H16N2O4S/c1-9-8-23-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/p-1/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8454 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.67396	SlogP: -0.34713	Reactive groups: 0

Topological Properties
Globularity: 0.0512089	Sterimol/B1: 3.43917	Sterimol/B2: 3.56032	Sterimol/B3: 3.86248
Sterimol/B4: 4.74737	Sterimol/L: 16.4659

Surface and Volume Properties
Accessible surface: 561.92	Positive charged surface: 257.344	Negative charged surface: 274.844	Volume: 296
Hydrophobic surface: 355.884	Hydrophilic surface: 206.036

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00279460
ASINEX-ZINC02856906