MMsINC Database Search


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MMsINC code: MMs00376817

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S

SMILES:

S(CCOC(=O)C=1C(NC(=O)N(C)C=1C)c1ccccc1[N+](=O)[O-])CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8298 kcal/mol

Physical Properties
Molecular Weight: 379.437 g/mol	logS: -4.52089	SlogP: 2.9567	Reactive groups: 0

Topological Properties
Globularity: 0.105206	Sterimol/B1: 3.90346	Sterimol/B2: 4.09094	Sterimol/B3: 5.0432
Sterimol/B4: 7.1193	Sterimol/L: 17.1482

Surface and Volume Properties
Accessible surface: 613.411	Positive charged surface: 379.788	Negative charged surface: 233.623	Volume: 336.75
Hydrophobic surface: 421.608	Hydrophilic surface: 191.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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.