MMsINC Database Search


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MMsINC code: MMs02033129

Type: Neutral
Formula: C₁₄H₁₁N₅OS₂

SMILES:

s1ccnc1NC(=O)CSc1nnc(cc1)-c1ccncc1

InChI:

InChI=1/C14H11N5OS2/c20-12(17-14-16-7-8-21-14)9-22-13-2-1-11(18-19-13)10-3-5-15-6-4-10/h1-8H,9H2,(H,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.952 kcal/mol

Physical Properties
Molecular Weight: 329.408 g/mol	logS: -4.05706	SlogP: 2.7259	Reactive groups: 0

Topological Properties
Globularity: 0.00181628	Sterimol/B1: 2.37272	Sterimol/B2: 2.3774	Sterimol/B3: 2.98115
Sterimol/B4: 6.27252	Sterimol/L: 19.6992

Surface and Volume Properties
Accessible surface: 548.366	Positive charged surface: 316.335	Negative charged surface: 226.495	Volume: 285.5
Hydrophobic surface: 387.825	Hydrophilic surface: 160.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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.