MMsINC Database Search


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MMsINC code: MMs01399926

Type: Neutral
Formula: C₁₇H₁₇N₃O₆S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(=O)N)c(Oc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C17H17N3O6S/c18-17(21)15-11-14(27(24,25)19-9-1-2-10-19)7-8-16(15)26-13-5-3-12(4-6-13)20(22)23/h3-8,11H,1-2,9-10H2,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0855 kcal/mol

Physical Properties
Molecular Weight: 391.404 g/mol	logS: -4.67588	SlogP: 2.2705	Reactive groups: 0

Topological Properties
Globularity: 0.101466	Sterimol/B1: 3.61722	Sterimol/B2: 4.19192	Sterimol/B3: 4.93632
Sterimol/B4: 6.91944	Sterimol/L: 16.6611

Surface and Volume Properties
Accessible surface: 609.011	Positive charged surface: 332.002	Negative charged surface: 277.009	Volume: 327.125
Hydrophobic surface: 368.733	Hydrophilic surface: 240.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.