MMsINC Database Search


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MMsINC code: MMs02015627

Type: Ionized
Formula: C₁₇H₁₇N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2cc3CCCCc3cc2)cc1

InChI:

InChI=1/C17H18N2O3S/c18-23(21,22)16-9-7-15(8-10-16)19-17(20)14-6-5-12-3-1-2-4-13(12)11-14/h5-11H,1-4H2,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.78 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -5.48211	SlogP: 2.78924	Reactive groups: 0

Topological Properties
Globularity: 0.026734	Sterimol/B1: 2.81848	Sterimol/B2: 3.01438	Sterimol/B3: 3.63255
Sterimol/B4: 4.97648	Sterimol/L: 18.4271

Surface and Volume Properties
Accessible surface: 566.303	Positive charged surface: 307.685	Negative charged surface: 258.617	Volume: 299.75
Hydrophobic surface: 421.294	Hydrophilic surface: 145.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02015626
IFLAB-ZINC04088451