MMsINC Database Search


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MMsINC code: MMs03659861

Type: Neutral
Formula: C₁₅H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(CC)C)c1c(n[nH]c1C)C

InChI:

InChI=1/C15H21N3O2S/c1-5-10(2)13-6-8-14(9-7-13)18-21(19,20)15-11(3)16-17-12(15)4/h6-10,18H,5H2,1-4H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1713 kcal/mol

Physical Properties
Molecular Weight: 307.418 g/mol	logS: -4.12912	SlogP: 3.34084	Reactive groups: 0

Topological Properties
Globularity: 0.119281	Sterimol/B1: 3.59429	Sterimol/B2: 3.80205	Sterimol/B3: 4.3789
Sterimol/B4: 4.69487	Sterimol/L: 15.3999

Surface and Volume Properties
Accessible surface: 523.388	Positive charged surface: 325.974	Negative charged surface: 197.414	Volume: 291.375
Hydrophobic surface: 352.018	Hydrophilic surface: 171.37

Pharmacophoric Properties
Hydrogen bond donors: 3	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.