MMsINC Database Search


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MMsINC code: MMs03160984

Type: Neutral
Formula: C₁₈H₂₂N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(NCC)c([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C18H22N4O4S/c1-2-19-17-14-15(8-9-18(17)22(23)24)20-10-12-21(13-11-20)27(25,26)16-6-4-3-5-7-16/h3-9,14,19H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.975 kcal/mol

Physical Properties
Molecular Weight: 390.464 g/mol	logS: -4.08293	SlogP: 2.5375	Reactive groups: 0

Topological Properties
Globularity: 0.0390315	Sterimol/B1: 2.52121	Sterimol/B2: 3.01351	Sterimol/B3: 4.62993
Sterimol/B4: 8.16671	Sterimol/L: 17.8663

Surface and Volume Properties
Accessible surface: 627.089	Positive charged surface: 359.485	Negative charged surface: 267.603	Volume: 351.125
Hydrophobic surface: 451.593	Hydrophilic surface: 175.496

Pharmacophoric Properties
Hydrogen bond donors: 1	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.