MMsINC Database Search


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MMsINC code: MMs01358798

Type: Neutral
Formula: C₁₄H₁₉N₃O₆S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)NC(=O)NC(C)C)=O

InChI:

InChI=1/C14H19N3O6S/c1-9(2)16-14(20)17-12(18)8-23-13(19)10-5-4-6-11(7-10)24(21,22)15-3/h4-7,9,15H,8H2,1-3H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2153 kcal/mol

Physical Properties
Molecular Weight: 357.387 g/mol	logS: -2.66011	SlogP: -0.0143	Reactive groups: 0

Topological Properties
Globularity: 0.0305331	Sterimol/B1: 2.74628	Sterimol/B2: 3.78468	Sterimol/B3: 4.41598
Sterimol/B4: 5.40765	Sterimol/L: 19.8246

Surface and Volume Properties
Accessible surface: 618.4	Positive charged surface: 391.196	Negative charged surface: 227.204	Volume: 309.75
Hydrophobic surface: 349.007	Hydrophilic surface: 269.393

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.