MMsINC Database Search


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MMsINC code: MMs01093805

Type: Ionized
Formula: C₂₁H₂₀N₃O₄S-

SMILES:

S(=O)(=O)(N\N=C\c1cc(n(c1C)-c1ccc(cc1)C(=O)[O-])C)c1ccc(cc1)
C

InChI:

InChI=1/C21H21N3O4S/c1-14-4-10-20(11-5-14)29(27,28)23-22-13-18-12-15(2)24(16(18)3)19-8-6-17(7-9-19)21(25)26/h4-13,23H,1-3H3,(H,25,26)/p-1/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4312 kcal/mol

Physical Properties
Molecular Weight: 410.474 g/mol	logS: -5.00428	SlogP: 2.07846	Reactive groups: 0

Topological Properties
Globularity: 0.099361	Sterimol/B1: 2.05413	Sterimol/B2: 2.94279	Sterimol/B3: 4.73173
Sterimol/B4: 9.48006	Sterimol/L: 16.5221

Surface and Volume Properties
Accessible surface: 648.544	Positive charged surface: 327.023	Negative charged surface: 321.521	Volume: 378.875
Hydrophobic surface: 442.95	Hydrophilic surface: 205.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs01093804
CHEMSTAR-ZINC04065327