MMsINC Database Search


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MMsINC code: MMs00304423

Type: Neutral
Formula: C₁₅H₁₇N₃O₅S

SMILES:

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

InChI:

InChI=1/C15H17N3O5S/c1-9-12(14(19)23-7-8-24-2)13(17-15(20)16-9)10-3-5-11(6-4-10)18(21)22/h3-6,13H,7-8H2,1-2H3,(H2,16,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1594 kcal/mol

Physical Properties
Molecular Weight: 351.383 g/mol	logS: -4.29967	SlogP: 2.2244	Reactive groups: 0

Topological Properties
Globularity: 0.125285	Sterimol/B1: 2.1829	Sterimol/B2: 2.48187	Sterimol/B3: 4.94228
Sterimol/B4: 9.69477	Sterimol/L: 15.2703

Surface and Volume Properties
Accessible surface: 565.664	Positive charged surface: 298.039	Negative charged surface: 267.624	Volume: 303.625
Hydrophobic surface: 329.089	Hydrophilic surface: 236.575

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.