MMsINC Database Search


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MMsINC code: MMs03324479

Type: Neutral
Formula: C₁₇H₁₃N₃O₅S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc([N+](=O)[O-])cc2C)\C(=O)N=C1NC(=O)C

InChI:

InChI=1/C17H13N3O5S/c1-9-7-11(20(23)24)3-5-13(9)14-6-4-12(25-14)8-15-16(22)19-17(26-15)18-10(2)21/h3-8H,1-2H3,(H,18,19,21,22)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5446 kcal/mol

Physical Properties
Molecular Weight: 371.373 g/mol	logS: -6.991	SlogP: 3.26962	Reactive groups: 0

Topological Properties
Globularity: 0.0512998	Sterimol/B1: 2.42017	Sterimol/B2: 5.05829	Sterimol/B3: 5.15944
Sterimol/B4: 6.89332	Sterimol/L: 16.5208

Surface and Volume Properties
Accessible surface: 603.477	Positive charged surface: 289.975	Negative charged surface: 313.503	Volume: 316.5
Hydrophobic surface: 365.058	Hydrophilic surface: 238.419

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.