MMsINC Database Search


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MMsINC code: MMs00133900

Type: Neutral
Formula: C₁₄H₁₃N₅OS

SMILES:

S(C(C(=O)Nc1ccccc1)C)c1nc(N)c(cn1)C#N

InChI:

InChI=1/C14H13N5OS/c1-9(13(20)18-11-5-3-2-4-6-11)21-14-17-8-10(7-15)12(16)19-14/h2-6,8-9H,1H3,(H,18,20)(H2,16,17,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.86 kcal/mol

Physical Properties
Molecular Weight: 299.358 g/mol	logS: -4.61759	SlogP: 2.04978	Reactive groups: 0

Topological Properties
Globularity: 0.0461665	Sterimol/B1: 2.15131	Sterimol/B2: 3.32838	Sterimol/B3: 4.29425
Sterimol/B4: 4.95222	Sterimol/L: 18.2308

Surface and Volume Properties
Accessible surface: 534.695	Positive charged surface: 310.463	Negative charged surface: 224.232	Volume: 272.75
Hydrophobic surface: 282.442	Hydrophilic surface: 252.253

Pharmacophoric Properties
Hydrogen bond donors: 2	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.