MMsINC Database Search


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MMsINC code: MMs03334412

Type: Neutral
Formula: C₁₇H₁₃N₃O₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2cc([N+](=O)[O-])c(cc2)C)\C(=O)N=C1NC(=O)
C

InChI:

InChI=1/C17H13N3O5S/c1-9-3-4-11(7-13(9)20(23)24)14-6-5-12(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)=102.672 kcal/mol

Physical Properties
Molecular Weight: 371.373 g/mol	logS: -6.67755	SlogP: 3.26962	Reactive groups: 0

Topological Properties
Globularity: 0.00641583	Sterimol/B1: 2.51419	Sterimol/B2: 2.72504	Sterimol/B3: 3.28554
Sterimol/B4: 8.91957	Sterimol/L: 17.0924

Surface and Volume Properties
Accessible surface: 596.193	Positive charged surface: 288.074	Negative charged surface: 308.118	Volume: 316.625
Hydrophobic surface: 375.306	Hydrophilic surface: 220.887

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.