MMsINC Database Search


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MMsINC code: MMs02774951

Type: Neutral
Formula: C₁₉H₂₁N₃O₆S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(OC)c(NC(=O)c2cc([N+](=O)[O-])ccc2)cc
1

InChI:

InChI=1/C19H21N3O6S/c1-28-18-13-16(29(26,27)21-10-3-2-4-11-21)8-9-17(18)20-19(23)14-6-5-7-15(12-14)22(24)25/h5-9,12-13H,2-4,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1819 kcal/mol

Physical Properties
Molecular Weight: 419.458 g/mol	logS: -4.86319	SlogP: 3.0303	Reactive groups: 0

Topological Properties
Globularity: 0.0444767	Sterimol/B1: 2.32819	Sterimol/B2: 3.17098	Sterimol/B3: 4.95289
Sterimol/B4: 9.34254	Sterimol/L: 19.3043

Surface and Volume Properties
Accessible surface: 659.789	Positive charged surface: 386.912	Negative charged surface: 272.877	Volume: 361.625
Hydrophobic surface: 485.578	Hydrophilic surface: 174.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.