MMsINC Database Search


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MMsINC code: MMs00263702

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S

SMILES:

S(CCOC(=O)C=1C(NC(=O)N(C)C=1C)c1cc([N+](=O)[O-])ccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7186 kcal/mol

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

Topological Properties
Globularity: 0.0687011	Sterimol/B1: 3.45999	Sterimol/B2: 3.52619	Sterimol/B3: 3.57866
Sterimol/B4: 7.18096	Sterimol/L: 17.1574

Surface and Volume Properties
Accessible surface: 598.641	Positive charged surface: 365.975	Negative charged surface: 232.666	Volume: 338.5
Hydrophobic surface: 397.374	Hydrophilic surface: 201.267

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.