MMsINC Database Search


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MMsINC code: MMs02646300

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2ncn(c2cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C15H15N3O2S/c1-11-3-6-13(7-4-11)21(19,20)17-12-5-8-15-14(9-12)16-10-18(15)2/h3-10,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2307 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -3.83435	SlogP: 3.04172	Reactive groups: 0

Topological Properties
Globularity: 0.141871	Sterimol/B1: 2.29038	Sterimol/B2: 3.77132	Sterimol/B3: 3.973
Sterimol/B4: 8.12026	Sterimol/L: 13.8012

Surface and Volume Properties
Accessible surface: 520.154	Positive charged surface: 320.697	Negative charged surface: 199.457	Volume: 273.375
Hydrophobic surface: 411.948	Hydrophilic surface: 108.206

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.