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MMsINC code: MMs01048218

Type: Ionized
Formula: C₁₇H₁₇N₄O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)NCc1noc2c1cccc2

InChI:

InChI=1/C17H18N4O4S/c18-26(23,24)13-7-5-12(6-8-13)9-10-19-17(22)20-11-15-14-3-1-2-4-16(14)25-21-15/h1-8H,9-11H2,(H4,18,19,20,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9612 kcal/mol

Physical Properties
Molecular Weight: 373.413 g/mol	logS: -4.09855	SlogP: 2.10767	Reactive groups: 1

Topological Properties
Globularity: 0.0621752	Sterimol/B1: 2.89723	Sterimol/B2: 3.00371	Sterimol/B3: 4.4647
Sterimol/B4: 7.15921	Sterimol/L: 17.5843

Surface and Volume Properties
Accessible surface: 626.838	Positive charged surface: 326.292	Negative charged surface: 295.8	Volume: 327.5
Hydrophobic surface: 421.789	Hydrophilic surface: 205.049

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:

MMs01048217
CHEMDIV-ZINC06859936