MMsINC Database Search


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MMsINC code: MMs02795471

Type: Neutral
Formula: C₁₄H₁₃N₃OS

SMILES:

s1c2ncnc(Nc3cc(O)ccc3)c2cc1CC

InChI:

InChI=1/C14H13N3OS/c1-2-11-7-12-13(15-8-16-14(12)19-11)17-9-4-3-5-10(18)6-9/h3-8,18H,2H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4544 kcal/mol

Physical Properties
Molecular Weight: 271.344 g/mol	logS: -4.63746	SlogP: 3.70287	Reactive groups: 0

Topological Properties
Globularity: 0.0374299	Sterimol/B1: 2.4673	Sterimol/B2: 3.26937	Sterimol/B3: 3.43832
Sterimol/B4: 6.28923	Sterimol/L: 15.1428

Surface and Volume Properties
Accessible surface: 492.258	Positive charged surface: 305.482	Negative charged surface: 181.373	Volume: 250.5
Hydrophobic surface: 340.398	Hydrophilic surface: 151.86

Pharmacophoric Properties
Hydrogen bond donors: 2	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.