MMsINC Database Search


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MMsINC code: MMs01957339

Type: Neutral
Formula: C₁₆H₁₈N₄O₂S

SMILES:

S(=O)(=O)(N)c1ccc(NCc2nc3c(n2CC)cccc3)cc1

InChI:

InChI=1/C16H18N4O2S/c1-2-20-15-6-4-3-5-14(15)19-16(20)11-18-12-7-9-13(10-8-12)23(17,21)22/h3-10,18H,2,11H2,1H3,(H2,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1702 kcal/mol

Physical Properties
Molecular Weight: 330.412 g/mol	logS: -3.64859	SlogP: 2.8485	Reactive groups: 0

Topological Properties
Globularity: 0.0577847	Sterimol/B1: 2.5334	Sterimol/B2: 3.29434	Sterimol/B3: 4.03206
Sterimol/B4: 7.33221	Sterimol/L: 17.9296

Surface and Volume Properties
Accessible surface: 567.851	Positive charged surface: 320.043	Negative charged surface: 247.809	Volume: 303.75
Hydrophobic surface: 373.821	Hydrophilic surface: 194.03

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

MMs01957340
IBS-ZINC06173421