MMsINC Database Search


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MMsINC code: MMs03450454

Type: Neutral
Formula: C₁₉H₁₅N₃O₄S

SMILES:

S(c1ccccc1NC(=O)COc1cccnc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C19H15N3O4S/c23-18(13-26-16-10-6-12-20-19(16)22(24)25)21-15-9-4-5-11-17(15)27-14-7-2-1-3-8-14/h1-12H,13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.832 kcal/mol

Physical Properties
Molecular Weight: 381.412 g/mol	logS: -6.1203	SlogP: 4.1585	Reactive groups: 0

Topological Properties
Globularity: 0.0389418	Sterimol/B1: 3.16872	Sterimol/B2: 3.58335	Sterimol/B3: 3.91215
Sterimol/B4: 7.54299	Sterimol/L: 19.0758

Surface and Volume Properties
Accessible surface: 626.528	Positive charged surface: 336.59	Negative charged surface: 289.939	Volume: 335
Hydrophobic surface: 462.374	Hydrophilic surface: 164.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.