MMsINC Database Search


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MMsINC code: MMs00543754

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S

SMILES:

S(CCOC(=O)C=1C(NC(=O)NC=1C)c1cc([N+](=O)[O-])c(cc1)C)CC

InChI:

InChI=1/C17H21N3O5S/c1-4-26-8-7-25-16(21)14-11(3)18-17(22)19-15(14)12-6-5-10(2)13(9-12)20(23)24/h5-6,9,15H,4,7-8H2,1-3H3,(H2,18,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7581 kcal/mol

Physical Properties
Molecular Weight: 379.437 g/mol	logS: -4.78735	SlogP: 2.92292	Reactive groups: 0

Topological Properties
Globularity: 0.0987416	Sterimol/B1: 3.63771	Sterimol/B2: 3.77433	Sterimol/B3: 3.80089
Sterimol/B4: 7.97683	Sterimol/L: 16.5759

Surface and Volume Properties
Accessible surface: 606.57	Positive charged surface: 356.034	Negative charged surface: 250.536	Volume: 338.75
Hydrophobic surface: 381.531	Hydrophilic surface: 225.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.