MMsINC Database Search


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MMsINC code: MMs00761817

Type: Neutral
Formula: C₁₅H₁₇N₃O₆S

SMILES:

S(CCOC(=O)C=1C(NC(=O)NC=1C)c1cc([N+](=O)[O-])c(O)cc1)C

InChI:

InChI=1/C15H17N3O6S/c1-8-12(14(20)24-5-6-25-2)13(17-15(21)16-8)9-3-4-11(19)10(7-9)18(22)23/h3-4,7,13,19H,5-6H2,1-2H3,(H2,16,17,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9851 kcal/mol

Physical Properties
Molecular Weight: 367.382 g/mol	logS: -3.93772	SlogP: 1.93	Reactive groups: 0

Topological Properties
Globularity: 0.122129	Sterimol/B1: 2.21259	Sterimol/B2: 2.50895	Sterimol/B3: 4.69838
Sterimol/B4: 8.59787	Sterimol/L: 15.1282

Surface and Volume Properties
Accessible surface: 558.813	Positive charged surface: 310.174	Negative charged surface: 248.639	Volume: 308.5
Hydrophobic surface: 304.724	Hydrophilic surface: 254.089

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.