MMsINC Database Search


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MMsINC code: MMs01644701

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S

SMILES:

S(=O)(=O)(CC(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H21N3O5S/c1-15-2-8-18(9-3-15)28(26,27)14-19(23)21-12-10-20(11-13-21)16-4-6-17(7-5-16)22(24)25/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.304 kcal/mol

Physical Properties
Molecular Weight: 403.459 g/mol	logS: -4.72689	SlogP: 2.02572	Reactive groups: 0

Topological Properties
Globularity: 0.0493915	Sterimol/B1: 2.671	Sterimol/B2: 3.74248	Sterimol/B3: 3.99819
Sterimol/B4: 7.13882	Sterimol/L: 20.3917

Surface and Volume Properties
Accessible surface: 649.021	Positive charged surface: 350.198	Negative charged surface: 298.823	Volume: 353.625
Hydrophobic surface: 473.523	Hydrophilic surface: 175.498

Pharmacophoric Properties
Hydrogen bond donors: 0	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.