MMsINC Database Search


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MMsINC code: MMs02669154

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1cc(ccc1OCC)C(C)C

InChI:

InChI=1/C16H20N2O3S/c1-4-21-15-6-5-13(12(2)3)11-16(15)22(19,20)18-14-7-9-17-10-8-14/h5-12H,4H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5054 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.67053	SlogP: 3.4045	Reactive groups: 0

Topological Properties
Globularity: 0.17084	Sterimol/B1: 2.35687	Sterimol/B2: 2.90764	Sterimol/B3: 5.08429
Sterimol/B4: 9.95494	Sterimol/L: 12.9261

Surface and Volume Properties
Accessible surface: 544.382	Positive charged surface: 357.335	Negative charged surface: 187.047	Volume: 301.5
Hydrophobic surface: 389.603	Hydrophilic surface: 154.779

Pharmacophoric Properties
Hydrogen bond donors: 1	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.