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MMsINC code: MMs02251565

Type: Neutral
Formula: C₁₉H₂₀N₂O₇S

SMILES:

S(Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCCCC1)(=O)(=O)c1cc
c(cc1)C

InChI:

InChI=1/C19H20N2O7S/c1-13-7-9-16(10-8-13)29(26,27)28-19-17(14-5-3-2-4-6-14)11-15(20(22)23)12-18(19)21(24)25/h7-12,14H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.445 kcal/mol

Physical Properties
Molecular Weight: 420.442 g/mol	logS: -8.17112	SlogP: 4.62682	Reactive groups: 0

Topological Properties
Globularity: 0.0911836	Sterimol/B1: 3.21791	Sterimol/B2: 4.35746	Sterimol/B3: 4.69945
Sterimol/B4: 7.25292	Sterimol/L: 15.9208

Surface and Volume Properties
Accessible surface: 591.343	Positive charged surface: 306.419	Negative charged surface: 284.924	Volume: 350
Hydrophobic surface: 416.577	Hydrophilic surface: 174.766

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.