MMsINC Database Search


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MMsINC code: MMs00309989

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C18H21N3O4S/c1-14-5-10-17(13-18(14)21(22)23)26(24,25)19-15-6-8-16(9-7-15)20-11-3-2-4-12-20/h5-10,13,19H,2-4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.306 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.67898	SlogP: 3.69432	Reactive groups: 0

Topological Properties
Globularity: 0.110209	Sterimol/B1: 2.22041	Sterimol/B2: 4.20883	Sterimol/B3: 4.22107
Sterimol/B4: 8.23622	Sterimol/L: 16.6829

Surface and Volume Properties
Accessible surface: 602.72	Positive charged surface: 346.487	Negative charged surface: 256.233	Volume: 335.625
Hydrophobic surface: 436.346	Hydrophilic surface: 166.374

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.