MMsINC Database Search


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MMsINC code: MMs03901328

Type: Neutral
Formula: C₁₇H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc([N+](=O)[O-])c(N2CC(CC(C2)C)C)cc1

InChI:

InChI=1/C17H25N3O4S/c1-13-9-14(2)12-18(11-13)16-6-5-15(10-17(16)20(21)22)25(23,24)19-7-3-4-8-19/h5-6,10,13-14H,3-4,7-9,11-12H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.793 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -3.72615	SlogP: 2.8616	Reactive groups: 0

Topological Properties
Globularity: 0.104774	Sterimol/B1: 2.99514	Sterimol/B2: 3.10731	Sterimol/B3: 6.00374
Sterimol/B4: 6.69055	Sterimol/L: 16.3162

Surface and Volume Properties
Accessible surface: 599.76	Positive charged surface: 389.385	Negative charged surface: 210.375	Volume: 337.375
Hydrophobic surface: 430.346	Hydrophilic surface: 169.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.