MMsINC Database Search


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MMsINC code: MMs01511659

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2CCCc2cc1)c1c(n[nH]c1C)C

InChI:

InChI=1/C14H17N3O2S/c1-9-14(10(2)16-15-9)20(18,19)17-13-7-6-11-4-3-5-12(11)8-13/h6-8,17H,3-5H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5534 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -3.47056	SlogP: 2.31598	Reactive groups: 0

Topological Properties
Globularity: 0.178182	Sterimol/B1: 2.53156	Sterimol/B2: 4.12251	Sterimol/B3: 4.15795
Sterimol/B4: 6.21596	Sterimol/L: 13.3763

Surface and Volume Properties
Accessible surface: 482.045	Positive charged surface: 303.234	Negative charged surface: 178.811	Volume: 264.5
Hydrophobic surface: 349.863	Hydrophilic surface: 132.182

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.