MMsINC Database Search


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MMsINC code: MMs02711528

Type: Neutral
Formula: C₂₁H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N(Cc1cccnc1)c1c(cccc1C)C(=O)NO)c1ccc(OC)cc1

InChI:

InChI=1/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.033 kcal/mol

Physical Properties
Molecular Weight: 427.481 g/mol	logS: -3.89842	SlogP: 3.17952	Reactive groups: 0

Topological Properties
Globularity: 0.0991599	Sterimol/B1: 2.52766	Sterimol/B2: 5.14502	Sterimol/B3: 5.44177
Sterimol/B4: 6.42986	Sterimol/L: 16.9415

Surface and Volume Properties
Accessible surface: 605.626	Positive charged surface: 392.014	Negative charged surface: 213.612	Volume: 378.125
Hydrophobic surface: 464.231	Hydrophilic surface: 141.395

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.