MMsINC Database Search


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MMsINC code: MMs01375751

Type: Neutral
Formula: C₁₅H₁₈N₄O₆S

SMILES:

S(=O)(=O)(NC(=O)C=1C(=O)NC(=O)N(CCOC)C=1N)c1ccc(cc1)C

InChI:

InChI=1/C15H18N4O6S/c1-9-3-5-10(6-4-9)26(23,24)18-14(21)11-12(16)19(7-8-25-2)15(22)17-13(11)20/h3-6H,7-8,16H2,1-2H3,(H,18,21)(H,17,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.84375 kcal/mol

Physical Properties
Molecular Weight: 382.397 g/mol	logS: -3.19885	SlogP: -0.83158	Reactive groups: 0

Topological Properties
Globularity: 0.0782345	Sterimol/B1: 2.48692	Sterimol/B2: 3.07127	Sterimol/B3: 5.59498
Sterimol/B4: 6.85536	Sterimol/L: 17.5633

Surface and Volume Properties
Accessible surface: 600.993	Positive charged surface: 394.062	Negative charged surface: 206.932	Volume: 317.125
Hydrophobic surface: 366.444	Hydrophilic surface: 234.549

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.