MMsINC Database Search


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MMsINC code: MMs02609894

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1cccnc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H15N3O2S/c1-12-5-7-15(8-6-12)23(21,22)16-11-19-13(2)20-17(16)14-4-3-9-18-10-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5091 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -3.85554	SlogP: 2.98824	Reactive groups: 0

Topological Properties
Globularity: 0.195671	Sterimol/B1: 2.78334	Sterimol/B2: 3.41236	Sterimol/B3: 5.97673
Sterimol/B4: 7.17421	Sterimol/L: 14.2768

Surface and Volume Properties
Accessible surface: 521.069	Positive charged surface: 320.469	Negative charged surface: 199.189	Volume: 295.5
Hydrophobic surface: 430.291	Hydrophilic surface: 90.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.