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MMsINC code: MMs01713862

Type: Ionized
Formula: C₂₀H₂₀N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNCC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H21N3O3S/c21-27(25,26)17-10-8-15(9-11-17)12-13-22-14-20(24)23-19-7-3-5-16-4-1-2-6-18(16)19/h1-11,22H,12-14H2,(H3,21,23,24,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3347 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -5.31216	SlogP: 2.58217	Reactive groups: 0

Topological Properties
Globularity: 0.0293232	Sterimol/B1: 2.53887	Sterimol/B2: 3.48132	Sterimol/B3: 3.85003
Sterimol/B4: 8.70622	Sterimol/L: 19.6655

Surface and Volume Properties
Accessible surface: 652.501	Positive charged surface: 332.335	Negative charged surface: 309.074	Volume: 356
Hydrophobic surface: 491.662	Hydrophilic surface: 160.839

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

search links for this molecule:

Parent related molecule:

MMs01713860
ENAMINE-ZINC06937470