MMsINC Database Search


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MMsINC code: MMs02098978

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(cc1)C#N)c1ccccc1

InChI:

InChI=1/C17H17N3O2S/c18-14-15-6-8-16(9-7-15)19-10-12-20(13-11-19)23(21,22)17-4-2-1-3-5-17/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.673 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.51996	SlogP: 2.06918	Reactive groups: 0

Topological Properties
Globularity: 0.180013	Sterimol/B1: 2.52926	Sterimol/B2: 3.54987	Sterimol/B3: 4.44177
Sterimol/B4: 7.41769	Sterimol/L: 14.7815

Surface and Volume Properties
Accessible surface: 548.233	Positive charged surface: 306.131	Negative charged surface: 242.102	Volume: 303.875
Hydrophobic surface: 400.994	Hydrophilic surface: 147.239

Pharmacophoric Properties
Hydrogen bond donors: 0	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.