MMsINC Database Search


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MMsINC code: MMs01961786

Type: Neutral
Formula: C₁₅H₂₀N₄O₃S

SMILES:

S(=O)(=O)(NC(=O)c1c2c(n(c1)C)cccc2)N1CCN(CC1)C

InChI:

InChI=1/C15H20N4O3S/c1-17-7-9-19(10-8-17)23(21,22)16-15(20)13-11-18(2)14-6-4-3-5-12(13)14/h3-6,11H,7-10H2,1-2H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.2448 kcal/mol

Physical Properties
Molecular Weight: 336.416 g/mol	logS: -1.75761	SlogP: 0.7595	Reactive groups: 0

Topological Properties
Globularity: 0.0580436	Sterimol/B1: 2.429	Sterimol/B2: 2.76553	Sterimol/B3: 5.27062
Sterimol/B4: 7.63511	Sterimol/L: 15.8546

Surface and Volume Properties
Accessible surface: 562.368	Positive charged surface: 391.942	Negative charged surface: 164.586	Volume: 305.75
Hydrophobic surface: 456.729	Hydrophilic surface: 105.639

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

MMs01961787
IBS-ZINC06661346