MMsINC Database Search


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MMsINC code: MMs02363243

Type: Ionized
Formula: C₁₅H₁₆N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)Nc2cc(ccc2C)C)cc1

InChI:

InChI=1/C15H17N3O3S/c1-10-3-4-11(2)14(9-10)18-15(19)17-12-5-7-13(8-6-12)22(16,20)21/h3-9H,1-2H3,(H4,16,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1488 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -4.13744	SlogP: 2.91904	Reactive groups: 0

Topological Properties
Globularity: 0.0134164	Sterimol/B1: 2.08639	Sterimol/B2: 2.78562	Sterimol/B3: 3.35544
Sterimol/B4: 7.73995	Sterimol/L: 17.283

Surface and Volume Properties
Accessible surface: 563.819	Positive charged surface: 284.535	Negative charged surface: 279.284	Volume: 289.125
Hydrophobic surface: 408.348	Hydrophilic surface: 155.471

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:

MMs02363242
NCID-ZINC01753354