MMsINC Database Search


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MMsINC code: MMs01641811

Type: Neutral
Formula: C₁₇H₁₈N₄O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)N)c1ccccc1

InChI:

InChI=1/C17H18N4O5S/c18-17(22)13-6-7-15(16(12-13)21(23)24)19-8-10-20(11-9-19)27(25,26)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.234 kcal/mol

Physical Properties
Molecular Weight: 390.42 g/mol	logS: -4.21138	SlogP: 1.2046	Reactive groups: 0

Topological Properties
Globularity: 0.104565	Sterimol/B1: 2.55747	Sterimol/B2: 3.61489	Sterimol/B3: 3.65789
Sterimol/B4: 8.19122	Sterimol/L: 14.6608

Surface and Volume Properties
Accessible surface: 581.407	Positive charged surface: 310.713	Negative charged surface: 270.694	Volume: 333.25
Hydrophobic surface: 347.207	Hydrophilic surface: 234.2

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.