MMsINC Database Search


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MMsINC code: MMs02979796

Type: Neutral
Formula: C₁₇H₁₈N₄O₆S

SMILES:

S=C(NCC(O)c1ccc([N+](=O)[O-])cc1)NCC(O)c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C17H18N4O6S/c22-15(11-1-5-13(6-2-11)20(24)25)9-18-17(28)19-10-16(23)12-3-7-14(8-4-12)21(26)27/h1-8,15-16,22-23H,9-10H2,(H2,18,19,28)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.581 kcal/mol

Physical Properties
Molecular Weight: 406.419 g/mol	logS: -5.53215	SlogP: 1.9251	Reactive groups: 1

Topological Properties
Globularity: 0.0441275	Sterimol/B1: 2.59247	Sterimol/B2: 3.02401	Sterimol/B3: 4.76068
Sterimol/B4: 5.00014	Sterimol/L: 21.9059

Surface and Volume Properties
Accessible surface: 658.583	Positive charged surface: 291.704	Negative charged surface: 366.879	Volume: 346
Hydrophobic surface: 324.852	Hydrophilic surface: 333.731

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.