MMsINC Database Search


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MMsINC code: MMs02335605

Type: Ionized
Formula: C₁₃H₁₁N₂O₄S-

SMILES:

S1CCNC1C(N1C(=O)c2c(cccc2)C1=O)C(=O)[O-]

InChI:

InChI=1/C13H12N2O4S/c16-11-7-3-1-2-4-8(7)12(17)15(11)9(13(18)19)10-14-5-6-20-10/h1-4,9-10,14H,5-6H2,(H,18,19)/p-1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4148 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.97941	SlogP: -0.9364	Reactive groups: 0

Topological Properties
Globularity: 0.151942	Sterimol/B1: 3.11545	Sterimol/B2: 3.77875	Sterimol/B3: 4.19535
Sterimol/B4: 6.13587	Sterimol/L: 13.5917

Surface and Volume Properties
Accessible surface: 468.37	Positive charged surface: 244.244	Negative charged surface: 224.126	Volume: 245.75
Hydrophobic surface: 283.427	Hydrophilic surface: 184.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02335604
NCID-ZINC01707358