MMsINC Database Search


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MMsINC code: MMs02255742

Type: Ionized
Formula: C₁₀H₁₁N₂O₃S-

SMILES:

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

InChI:

InChI=1/C10H12N2O3S/c1-7(2)10(13)12-8-3-5-9(6-4-8)16(11,14)15/h3-6H,1H2,2H3,(H3,11,12,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1626 kcal/mol

Physical Properties
Molecular Weight: 239.275 g/mol	logS: -2.35115	SlogP: 1.1728	Reactive groups: 0

Topological Properties
Globularity: 0.0251508	Sterimol/B1: 2.47597	Sterimol/B2: 2.78167	Sterimol/B3: 3.37691
Sterimol/B4: 4.93931	Sterimol/L: 14.4677

Surface and Volume Properties
Accessible surface: 437.669	Positive charged surface: 194.248	Negative charged surface: 243.422	Volume: 210
Hydrophobic surface: 261.115	Hydrophilic surface: 176.554

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

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:

MMs02255741
NCID-ZINC01602994