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MMsINC code: MMs00676463

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

s1cccc1C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H19N3O5S/c1-20(2)9-10-21-16(12-5-7-13(8-6-12)22(26)27)15(18(24)19(21)25)17(23)14-4-3-11-28-14/h3-8,11,16,24H,9-10H2,1-2H3/t16-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3854 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -4.35739	SlogP: 2.8917	Reactive groups: 1

Topological Properties
Globularity: 0.196038	Sterimol/B1: 2.33532	Sterimol/B2: 4.68356	Sterimol/B3: 6.42249
Sterimol/B4: 7.78676	Sterimol/L: 15.83

Surface and Volume Properties
Accessible surface: 619.022	Positive charged surface: 341.385	Negative charged surface: 277.637	Volume: 354.625
Hydrophobic surface: 424.32	Hydrophilic surface: 194.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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