MMsINC Database Search


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MMsINC code: MMs02610525

Type: Neutral
Formula: C₁₇H₁₅N₃O₆S

SMILES:

S(=O)(=O)(C)c1cc2NC(=O)C(N(c2cc1)C(=O)c1ccc([N+](=O)[O-])cc1
)C

InChI:

InChI=1/C17H15N3O6S/c1-10-16(21)18-14-9-13(27(2,25)26)7-8-15(14)19(10)17(22)11-3-5-12(6-4-11)20(23)24/h3-10H,1-2H3,(H,18,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.707 kcal/mol

Physical Properties
Molecular Weight: 389.388 g/mol	logS: -4.85794	SlogP: 1.9857	Reactive groups: 0

Topological Properties
Globularity: 0.0805858	Sterimol/B1: 2.37512	Sterimol/B2: 2.81781	Sterimol/B3: 4.71837
Sterimol/B4: 5.99744	Sterimol/L: 18.1126

Surface and Volume Properties
Accessible surface: 581.705	Positive charged surface: 251.797	Negative charged surface: 329.908	Volume: 318.875
Hydrophobic surface: 323.399	Hydrophilic surface: 258.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.