MMsINC Database Search


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MMsINC code: MMs00522328

Type: Neutral
Formula: C₁₇H₁₇N₃O₅S

SMILES:

s1cccc1C(=O)Nc1cc(cc([N+](=O)[O-])c1C)C(=O)N1CCOCC1

InChI:

InChI=1/C17H17N3O5S/c1-11-13(18-16(21)15-3-2-8-26-15)9-12(10-14(11)20(23)24)17(22)19-4-6-25-7-5-19/h2-3,8-10H,4-7H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.365 kcal/mol

Physical Properties
Molecular Weight: 375.405 g/mol	logS: -4.44386	SlogP: 2.68942	Reactive groups: 0

Topological Properties
Globularity: 0.0574393	Sterimol/B1: 3.44065	Sterimol/B2: 3.63025	Sterimol/B3: 4.0891
Sterimol/B4: 7.99169	Sterimol/L: 16.3827

Surface and Volume Properties
Accessible surface: 588.116	Positive charged surface: 320.113	Negative charged surface: 268.003	Volume: 322.875
Hydrophobic surface: 437.974	Hydrophilic surface: 150.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.