MMsINC Database Search


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MMsINC code: MMs01667628

Type: Ionized
Formula: C₁₅H₁₄N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)c2cc(NC(=O)C)ccc2)ccc1

InChI:

InChI=1/C15H15N3O4S/c1-10(19)17-12-5-2-4-11(8-12)15(20)18-13-6-3-7-14(9-13)23(16,21)22/h2-9H,1H3,(H4,16,17,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7267 kcal/mol

Physical Properties
Molecular Weight: 332.36 g/mol	logS: -3.81532	SlogP: 1.8689	Reactive groups: 0

Topological Properties
Globularity: 0.0393035	Sterimol/B1: 2.53891	Sterimol/B2: 2.88275	Sterimol/B3: 4.49282
Sterimol/B4: 7.43974	Sterimol/L: 16.2113

Surface and Volume Properties
Accessible surface: 566.198	Positive charged surface: 267.806	Negative charged surface: 298.392	Volume: 290.125
Hydrophobic surface: 368.782	Hydrophilic surface: 197.416

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01667627
ENAMINE-ZINC06529002