MMsINC Database Search


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MMsINC code: MMs01696193

Type: Ionized
Formula: C₁₆H₁₇N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc(C(=O)NCc2ccc(cc2)C)c(OC)cc1

InChI:

InChI=1/C16H18N2O4S/c1-11-3-5-12(6-4-11)10-18-16(19)14-9-13(23(17,20)21)7-8-15(14)22-2/h3-9H,10H2,1-2H3,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7504 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -4.07421	SlogP: 2.17162	Reactive groups: 0

Topological Properties
Globularity: 0.0585035	Sterimol/B1: 2.58586	Sterimol/B2: 4.04919	Sterimol/B3: 4.94189
Sterimol/B4: 6.52819	Sterimol/L: 15.3896

Surface and Volume Properties
Accessible surface: 583.989	Positive charged surface: 322.99	Negative charged surface: 260.998	Volume: 302.625
Hydrophobic surface: 426.549	Hydrophilic surface: 157.44

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01696192
ENAMINE-ZINC06785272