MMsINC Database Search


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MMsINC code: MMs01975458

Type: Ionized
Formula: C₁₁H₁₃N₂O₃S-

SMILES:

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

InChI:

InChI=1/C11H14N2O3S/c1-8(2)7-11(14)13-9-3-5-10(6-4-9)17(12,15)16/h3-7H,1-2H3,(H3,12,13,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4505 kcal/mol

Physical Properties
Molecular Weight: 253.302 g/mol	logS: -2.995	SlogP: 1.5629	Reactive groups: 0

Topological Properties
Globularity: 0.0345455	Sterimol/B1: 2.21125	Sterimol/B2: 2.59562	Sterimol/B3: 3.79282
Sterimol/B4: 5.2846	Sterimol/L: 15.5853

Surface and Volume Properties
Accessible surface: 472.358	Positive charged surface: 233.658	Negative charged surface: 238.7	Volume: 226.5
Hydrophobic surface: 320.849	Hydrophilic surface: 151.509

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:

MMs01975457
IFLAB-ZINC00145677