MMsINC Database Search


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MMsINC code: MMs01356859

Type: Neutral
Formula: C₁₅H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C15H21N3O4S/c1-17(2)23(21,22)13-5-3-4-12(10-13)15(20)18-8-6-11(7-9-18)14(16)19/h3-5,10-11H,6-9H2,1-2H3,(H2,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.836 kcal/mol

Physical Properties
Molecular Weight: 339.416 g/mol	logS: -1.926	SlogP: 0.2744	Reactive groups: 0

Topological Properties
Globularity: 0.0755921	Sterimol/B1: 2.19317	Sterimol/B2: 3.80773	Sterimol/B3: 4.07738
Sterimol/B4: 6.48358	Sterimol/L: 16.5716

Surface and Volume Properties
Accessible surface: 562.23	Positive charged surface: 386.439	Negative charged surface: 175.792	Volume: 305.25
Hydrophobic surface: 373.298	Hydrophilic surface: 188.932

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.