MMsINC Database Search


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MMsINC code: MMs01666615

Type: Neutral
Formula: C₁₈H₃₀N₄O₄S

SMILES:

S(=O)(=O)(NCCCN(C)C)c1cc([N+](=O)[O-])c(NC2CCCCCC2)cc1

InChI:

InChI=1/C18H30N4O4S/c1-21(2)13-7-12-19-27(25,26)16-10-11-17(18(14-16)22(23)24)20-15-8-5-3-4-6-9-15/h10-11,14-15,19-20H,3-9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5928 kcal/mol

Physical Properties
Molecular Weight: 398.528 g/mol	logS: -3.89557	SlogP: 2.9595	Reactive groups: 0

Topological Properties
Globularity: 0.0835331	Sterimol/B1: 2.22251	Sterimol/B2: 3.85099	Sterimol/B3: 6.34305
Sterimol/B4: 8.40399	Sterimol/L: 18.6422

Surface and Volume Properties
Accessible surface: 673.382	Positive charged surface: 458.972	Negative charged surface: 214.409	Volume: 372
Hydrophobic surface: 506.545	Hydrophilic surface: 166.837

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01666616
ENAMINE-ZINC06510165