MMsINC Database Search


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MMsINC code: MMs03145178

Type: Ionized
Formula: C₁₄H₁₄N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)Nc2ccccc2)c(cc1)C

InChI:

InChI=1/C14H15N3O3S/c1-10-7-8-12(21(15,19)20)9-13(10)17-14(18)16-11-5-3-2-4-6-11/h2-9H,1H3,(H4,15,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6105 kcal/mol

Physical Properties
Molecular Weight: 304.35 g/mol	logS: -3.66352	SlogP: 2.61062	Reactive groups: 0

Topological Properties
Globularity: 0.0163612	Sterimol/B1: 2.17477	Sterimol/B2: 2.96598	Sterimol/B3: 3.24713
Sterimol/B4: 8.39352	Sterimol/L: 15.7557

Surface and Volume Properties
Accessible surface: 534.137	Positive charged surface: 256.174	Negative charged surface: 277.963	Volume: 270
Hydrophobic surface: 379.727	Hydrophilic surface: 154.41

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03145177
PUBCHEM-ZINC04646747