MMsINC Database Search


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MMsINC code: MMs01053214

Type: Neutral
Formula: C₁₅H₁₆N₄O₂S

SMILES:

S(C(CC)C(=O)NCc1occc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C15H16N4O2S/c1-2-12(14(20)17-9-10-5-4-8-21-10)22-15-18-11-6-3-7-16-13(11)19-15/h3-8,12H,2,9H2,1H3,(H,17,20)(H,16,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6139 kcal/mol

Physical Properties
Molecular Weight: 316.385 g/mol	logS: -5.62766	SlogP: 3.0044	Reactive groups: 0

Topological Properties
Globularity: 0.0769244	Sterimol/B1: 2.37122	Sterimol/B2: 2.48971	Sterimol/B3: 4.78807
Sterimol/B4: 9.80759	Sterimol/L: 15.3452

Surface and Volume Properties
Accessible surface: 572.4	Positive charged surface: 343.259	Negative charged surface: 229.141	Volume: 293
Hydrophobic surface: 409.519	Hydrophilic surface: 162.881

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.