MMsINC Database Search


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MMsINC code: MMs00554594

Type: Neutral
Formula: C₂₀H₂₆N₄O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc([N+](=O)[O-])ccc1N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H26N4O4S/c1-3-23(4-2)29(27,28)20-16-18(24(25)26)10-11-19(20)22-14-12-21(13-15-22)17-8-6-5-7-9-17/h5-11,16H,3-4,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.71 kcal/mol

Physical Properties
Molecular Weight: 418.518 g/mol	logS: -4.54109	SlogP: 2.9519	Reactive groups: 0

Topological Properties
Globularity: 0.139486	Sterimol/B1: 2.07164	Sterimol/B2: 3.60131	Sterimol/B3: 6.0083
Sterimol/B4: 7.30229	Sterimol/L: 17.4511

Surface and Volume Properties
Accessible surface: 617.334	Positive charged surface: 338.7	Negative charged surface: 278.634	Volume: 382.125
Hydrophobic surface: 431.545	Hydrophilic surface: 185.789

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.