MMsINC Database Search


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MMsINC code: MMs00727935

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(C(C)(C)C)CCNC(=O)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H20N2O3S/c1-14(2,3)20-9-8-15-13(17)10-11-6-4-5-7-12(11)16(18)19/h4-7H,8-10H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5413 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -4.35622	SlogP: 2.78517	Reactive groups: 0

Topological Properties
Globularity: 0.0450065	Sterimol/B1: 2.55044	Sterimol/B2: 3.88277	Sterimol/B3: 4.19374
Sterimol/B4: 5.08089	Sterimol/L: 17.5199

Surface and Volume Properties
Accessible surface: 552.461	Positive charged surface: 324.262	Negative charged surface: 228.199	Volume: 282.875
Hydrophobic surface: 373.082	Hydrophilic surface: 179.379

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