MMsINC Database Search


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MMsINC code: MMs01497444

Type: Neutral
Formula: C₁₉H₁₅N₃O₅S

SMILES:

S1\C(=C\c2ccccc2)\C(=O)N(CCNC(=O)c2ccccc2[N+](=O)[O-])C1=O

InChI:

InChI=1/C19H15N3O5S/c23-17(14-8-4-5-9-15(14)22(26)27)20-10-11-21-18(24)16(28-19(21)25)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,23)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.204 kcal/mol

Physical Properties
Molecular Weight: 397.411 g/mol	logS: -5.71537	SlogP: 3.0611	Reactive groups: 0

Topological Properties
Globularity: 0.0576993	Sterimol/B1: 2.53019	Sterimol/B2: 3.17588	Sterimol/B3: 4.62021
Sterimol/B4: 8.79305	Sterimol/L: 17.2294

Surface and Volume Properties
Accessible surface: 638.234	Positive charged surface: 304.935	Negative charged surface: 333.298	Volume: 342
Hydrophobic surface: 430.973	Hydrophilic surface: 207.261

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.