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MMsINC code: MMs01635285

Type: Ionized
Formula: C₂₀H₂₀N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)CN(CC)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C20H21N3O3S/c1-2-23(19-9-5-7-15-6-3-4-8-18(15)19)14-20(24)22-16-10-12-17(13-11-16)27(21,25)26/h3-13H,2,14H2,1H3,(H3,21,22,24,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5844 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -5.76481	SlogP: 3.2764	Reactive groups: 0

Topological Properties
Globularity: 0.0565666	Sterimol/B1: 2.36738	Sterimol/B2: 4.12754	Sterimol/B3: 5.63736
Sterimol/B4: 5.64395	Sterimol/L: 18.4404

Surface and Volume Properties
Accessible surface: 620.704	Positive charged surface: 323.434	Negative charged surface: 291.174	Volume: 355.375
Hydrophobic surface: 456.393	Hydrophilic surface: 164.311

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

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Parent related molecule:

MMs01635284
ENAMINE-ZINC05699857