MMsINC Database Search


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MMsINC code: MMs01698421

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NNC(=O)c1c2c(n(c1)C)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C18H19N3O3S/c1-3-13-8-10-14(11-9-13)25(23,24)20-19-18(22)16-12-21(2)17-7-5-4-6-15(16)17/h4-12,20H,3H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1506 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -4.73094	SlogP: 2.72317	Reactive groups: 0

Topological Properties
Globularity: 0.0299142	Sterimol/B1: 3.21375	Sterimol/B2: 3.53612	Sterimol/B3: 3.58388
Sterimol/B4: 7.45792	Sterimol/L: 18.0125

Surface and Volume Properties
Accessible surface: 610.319	Positive charged surface: 340.004	Negative charged surface: 265.131	Volume: 330.25
Hydrophobic surface: 446.795	Hydrophilic surface: 163.524

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.