MMsINC Database Search


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MMsINC code: MMs01603170

Type: Ionized
Formula: C₁₄H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)c2ccccc2C)ccc1

InChI:

InChI=1/C14H14N2O3S/c1-10-5-2-3-8-13(10)14(17)16-11-6-4-7-12(9-11)20(15,18)19/h2-9H,1H3,(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7769 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -4.07979	SlogP: 2.21892	Reactive groups: 0

Topological Properties
Globularity: 0.0666091	Sterimol/B1: 2.15229	Sterimol/B2: 2.38402	Sterimol/B3: 4.85661
Sterimol/B4: 6.54361	Sterimol/L: 15.2999

Surface and Volume Properties
Accessible surface: 509.095	Positive charged surface: 235.062	Negative charged surface: 274.033	Volume: 257.625
Hydrophobic surface: 373.875	Hydrophilic surface: 135.22

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:

MMs01603169
ENAMINE-ZINC05259619