MMsINC Database Search


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MMsINC code: MMs01642446

Type: Neutral
Formula: C₁₇H₁₈N₄O₄S

SMILES:

s1ccc(C(=O)N)c1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1

InChI:

InChI=1/C17H18N4O4S/c18-15(22)12-6-9-26-17(12)19-16(23)13-10-11(21(24)25)4-5-14(13)20-7-2-1-3-8-20/h4-6,9-10H,1-3,7-8H2,(H2,18,22)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.346 kcal/mol

Physical Properties
Molecular Weight: 374.421 g/mol	logS: -5.04379	SlogP: 2.9978	Reactive groups: 0

Topological Properties
Globularity: 0.0554697	Sterimol/B1: 3.61335	Sterimol/B2: 3.63222	Sterimol/B3: 4.29168
Sterimol/B4: 9.21247	Sterimol/L: 14.9328

Surface and Volume Properties
Accessible surface: 579.628	Positive charged surface: 327.942	Negative charged surface: 251.686	Volume: 327
Hydrophobic surface: 383.032	Hydrophilic surface: 196.596

Pharmacophoric Properties
Hydrogen bond donors: 2	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.