MMsINC Database Search


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MMsINC code: MMs01593991

Type: Neutral
Formula: C₁₈H₂₂N₄O₄S

SMILES:

S(=O)(=O)(N\N=C\c1ccc(N(CC)CC)cc1)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C18H22N4O4S/c1-4-21(5-2)16-9-7-15(8-10-16)13-19-20-27(25,26)17-11-6-14(3)18(12-17)22(23)24/h6-13,20H,4-5H2,1-3H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.048 kcal/mol

Physical Properties
Molecular Weight: 390.464 g/mol	logS: -5.04517	SlogP: 3.06182	Reactive groups: 0

Topological Properties
Globularity: 0.0583116	Sterimol/B1: 2.41981	Sterimol/B2: 3.45066	Sterimol/B3: 4.5361
Sterimol/B4: 8.31656	Sterimol/L: 16.6778

Surface and Volume Properties
Accessible surface: 645.409	Positive charged surface: 355.468	Negative charged surface: 289.94	Volume: 356.5
Hydrophobic surface: 412.429	Hydrophilic surface: 232.98

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.