MMsINC Database Search


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MMsINC code: MMs00405149

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)NCc1cccnc1)C)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C18H23N3O3S/c1-13-7-8-17(10-14(13)2)21(25(4,23)24)15(3)18(22)20-12-16-6-5-9-19-11-16/h5-11,15H,12H2,1-4H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3289 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -3.25582	SlogP: 2.43574	Reactive groups: 0

Topological Properties
Globularity: 0.162238	Sterimol/B1: 2.49879	Sterimol/B2: 4.50368	Sterimol/B3: 4.72129
Sterimol/B4: 7.9212	Sterimol/L: 17.0255

Surface and Volume Properties
Accessible surface: 620.37	Positive charged surface: 386.306	Negative charged surface: 234.064	Volume: 343.375
Hydrophobic surface: 500.616	Hydrophilic surface: 119.754

Pharmacophoric Properties
Hydrogen bond donors: 1	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.