MMsINC Database Search


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MMsINC code: MMs00294320

Type: Neutral
Formula: C₁₆H₁₉N₃O₅S

SMILES:

S(CCOC(=O)C=1C(NC(=O)NC=1C)c1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C16H19N3O5S/c1-3-25-9-8-24-15(20)13-10(2)17-16(21)18-14(13)11-4-6-12(7-5-11)19(22)23/h4-7,14H,3,8-9H2,1-2H3,(H2,17,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3954 kcal/mol

Physical Properties
Molecular Weight: 365.41 g/mol	logS: -4.62688	SlogP: 2.6145	Reactive groups: 0

Topological Properties
Globularity: 0.0861554	Sterimol/B1: 3.64176	Sterimol/B2: 3.67412	Sterimol/B3: 4.21716
Sterimol/B4: 7.95504	Sterimol/L: 16.5912

Surface and Volume Properties
Accessible surface: 591.842	Positive charged surface: 337.124	Negative charged surface: 254.718	Volume: 322.25
Hydrophobic surface: 339.556	Hydrophilic surface: 252.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.