MMsINC Database Search


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MMsINC code: MMs03678034

Type: Ionized
Formula: C₁₅H₁₆N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)Nc1ccccc1

InChI:

InChI=1/C15H17N3O3S/c16-22(20,21)14-8-6-12(7-9-14)10-11-17-15(19)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(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)=26.2773 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -3.50856	SlogP: 2.02237	Reactive groups: 0

Topological Properties
Globularity: 0.0331486	Sterimol/B1: 3.50287	Sterimol/B2: 3.58103	Sterimol/B3: 3.72676
Sterimol/B4: 4.28581	Sterimol/L: 19.9935

Surface and Volume Properties
Accessible surface: 574.362	Positive charged surface: 297.76	Negative charged surface: 276.602	Volume: 290
Hydrophobic surface: 400.892	Hydrophilic surface: 173.47

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:

MMs03678033
PUBCHEM-ZINC06344454