MMsINC Database Search


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MMsINC code: MMs01589609

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NC(C)c1ccncc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H17N3O3S/c1-11(13-7-9-16-10-8-13)18-22(20,21)15-5-3-14(4-6-15)17-12(2)19/h3-11,18H,1-2H3,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9422 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.26928	SlogP: 2.175	Reactive groups: 0

Topological Properties
Globularity: 0.0729319	Sterimol/B1: 2.50274	Sterimol/B2: 2.80956	Sterimol/B3: 5.49049
Sterimol/B4: 5.60567	Sterimol/L: 17.244

Surface and Volume Properties
Accessible surface: 543.804	Positive charged surface: 330.631	Negative charged surface: 213.173	Volume: 287.25
Hydrophobic surface: 386.658	Hydrophilic surface: 157.146

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.