MMsINC Database Search


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MMsINC code: MMs03178008

Type: Neutral
Formula: C₁₂H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NC)c1ccc(NC(=O)N2CCCC2)cc1

InChI:

InChI=1/C12H17N3O3S/c1-13-19(17,18)11-6-4-10(5-7-11)14-12(16)15-8-2-3-9-15/h4-7,13H,2-3,8-9H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9787 kcal/mol

Physical Properties
Molecular Weight: 283.352 g/mol	logS: -1.71256	SlogP: 1.2224	Reactive groups: 0

Topological Properties
Globularity: 0.0467909	Sterimol/B1: 2.19749	Sterimol/B2: 2.41532	Sterimol/B3: 4.42006
Sterimol/B4: 5.34009	Sterimol/L: 15.3714

Surface and Volume Properties
Accessible surface: 506.408	Positive charged surface: 348.95	Negative charged surface: 157.458	Volume: 255.25
Hydrophobic surface: 375.555	Hydrophilic surface: 130.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.