MMsINC Database Search


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MMsINC code: MMs01239145

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cccc(C)c1C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O4S/c1-14-4-3-5-18(15(14)2)19-10-12-20(13-11-19)26(24,25)17-8-6-16(7-9-17)21(22)23/h3-9H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.826 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.59365	SlogP: 2.72254	Reactive groups: 0

Topological Properties
Globularity: 0.101636	Sterimol/B1: 3.61275	Sterimol/B2: 3.64931	Sterimol/B3: 4.34365
Sterimol/B4: 5.79841	Sterimol/L: 15.4391

Surface and Volume Properties
Accessible surface: 591.308	Positive charged surface: 315.922	Negative charged surface: 275.385	Volume: 338.5
Hydrophobic surface: 442.318	Hydrophilic surface: 148.99

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.