MMsINC Database Search


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MMsINC code: MMs00404116

Type: Ionized
Formula: C₁₇H₁₇N₄O₃S₂-

SMILES:

S(CC(=O)NCc1ccc(S(=O)([O-])=[NH])cc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C17H18N4O3S2/c1-11-2-7-14-15(8-11)21-17(20-14)25-10-16(22)19-9-12-3-5-13(6-4-12)26(18,23)24/h2-8H,9-10H2,1H3,(H4,18,19,20,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6047 kcal/mol

Physical Properties
Molecular Weight: 389.48 g/mol	logS: -6.09311	SlogP: 2.51782	Reactive groups: 0

Topological Properties
Globularity: 0.066412	Sterimol/B1: 2.50557	Sterimol/B2: 3.59985	Sterimol/B3: 5.66723
Sterimol/B4: 7.25311	Sterimol/L: 20.1728

Surface and Volume Properties
Accessible surface: 657.613	Positive charged surface: 337.468	Negative charged surface: 320.145	Volume: 339.375
Hydrophobic surface: 413.135	Hydrophilic surface: 244.478

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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:

MMs00404115
ASINEX-ZINC04912697