MMsINC Database Search


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MMsINC code: MMs00299943

Type: Neutral
Formula: C₁₆H₁₉N₃O₆S

SMILES:

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

InChI:

InChI=1/C16H19N3O6S/c1-3-26-7-6-25-15(21)13-9(2)17-16(22)18-14(13)10-4-5-12(20)11(8-10)19(23)24/h4-5,8,14,20H,3,6-7H2,1-2H3,(H2,17,18,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0909 kcal/mol

Physical Properties
Molecular Weight: 381.409 g/mol	logS: -4.26493	SlogP: 2.3201	Reactive groups: 0

Topological Properties
Globularity: 0.0909361	Sterimol/B1: 3.54333	Sterimol/B2: 3.6534	Sterimol/B3: 3.88872
Sterimol/B4: 7.34577	Sterimol/L: 16.5784

Surface and Volume Properties
Accessible surface: 588.689	Positive charged surface: 348.699	Negative charged surface: 239.991	Volume: 329.5
Hydrophobic surface: 319.01	Hydrophilic surface: 269.679

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.