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MMsINC code: MMs03437972

Type: Ionized
Formula: C₁₉H₁₈N₃O₃S-

SMILES:

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

InChI:

InChI=1/C19H19N3O3S/c20-26(24,25)16-10-8-14(9-11-16)12-13-21-19(23)22-18-7-3-5-15-4-1-2-6-17(15)18/h1-11H,12-13H2,(H4,20,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7963 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -5.38644	SlogP: 3.17557	Reactive groups: 0

Topological Properties
Globularity: 0.0146039	Sterimol/B1: 3.07412	Sterimol/B2: 3.28369	Sterimol/B3: 3.34184
Sterimol/B4: 6.63842	Sterimol/L: 20.5287

Surface and Volume Properties
Accessible surface: 629.148	Positive charged surface: 319.02	Negative charged surface: 298.951	Volume: 337.75
Hydrophobic surface: 468.517	Hydrophilic surface: 160.631

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

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Parent related molecule:

MMs03437971
PUBCHEM-ZINC05905131