MMsINC Database Search


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MMsINC code: MMs01686545

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2[nH]ncc2cc1)c1cc(ccc1C)C(C)(C)C

InChI:

InChI=1/C18H21N3O2S/c1-12-5-7-14(18(2,3)4)9-17(12)24(22,23)21-15-8-6-13-11-19-20-16(13)10-15/h5-11,21H,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8998 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -5.50949	SlogP: 3.96962	Reactive groups: 0

Topological Properties
Globularity: 0.244473	Sterimol/B1: 2.18435	Sterimol/B2: 3.21616	Sterimol/B3: 5.46788
Sterimol/B4: 9.1126	Sterimol/L: 12.6453

Surface and Volume Properties
Accessible surface: 551.125	Positive charged surface: 327.465	Negative charged surface: 219.66	Volume: 322.375
Hydrophobic surface: 371.184	Hydrophilic surface: 179.941

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.