MMsINC Database Search


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MMsINC code: MMs02633562

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)N1CCOCC1)c1ncccn1

InChI:

InChI=1/C16H17N3O2S/c20-15(19-8-10-21-11-9-19)14-4-2-13(3-5-14)12-22-16-17-6-1-7-18-16/h1-7H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9472 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -4.0104	SlogP: 2.5077	Reactive groups: 0

Topological Properties
Globularity: 0.0440021	Sterimol/B1: 3.27216	Sterimol/B2: 3.59133	Sterimol/B3: 3.96538
Sterimol/B4: 4.76286	Sterimol/L: 18.4847

Surface and Volume Properties
Accessible surface: 564.179	Positive charged surface: 399.633	Negative charged surface: 164.547	Volume: 292.375
Hydrophobic surface: 446.401	Hydrophilic surface: 117.778

Pharmacophoric Properties
Hydrogen bond donors: 0	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.