MMsINC Database Search


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MMsINC code: MMs02217132

Type: Neutral
Formula: C₁₃H₁₇N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(cc1)C)CC(C)C

InChI:

InChI=1/C13H17N3O2S2/c1-9(2)8-12-14-15-13(19-12)16-20(17,18)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4475 kcal/mol

Physical Properties
Molecular Weight: 311.43 g/mol	logS: -4.68335	SlogP: 2.84579	Reactive groups: 0

Topological Properties
Globularity: 0.0502318	Sterimol/B1: 2.3808	Sterimol/B2: 3.08088	Sterimol/B3: 4.19801
Sterimol/B4: 7.82328	Sterimol/L: 15.644

Surface and Volume Properties
Accessible surface: 536.916	Positive charged surface: 297.869	Negative charged surface: 239.047	Volume: 277.25
Hydrophobic surface: 383.41	Hydrophilic surface: 153.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.