MMsINC Database Search


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MMsINC code: MMs00315844

Type: Neutral
Formula: C₁₆H₁₄N₆O₂S₂

SMILES:

s1ccnc1NC(=O)CSc1nc2[nH]c3c(cc(OCC)cc3)c2nn1

InChI:

InChI=1/C16H14N6O2S2/c1-2-24-9-3-4-11-10(7-9)13-14(18-11)20-16(22-21-13)26-8-12(23)19-15-17-5-6-25-15/h3-7H,2,8H2,1H3,(H,17,19,23)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8318 kcal/mol

Physical Properties
Molecular Weight: 386.46 g/mol	logS: -6.61897	SlogP: 3.0921	Reactive groups: 0

Topological Properties
Globularity: 0.0032875	Sterimol/B1: 2.07181	Sterimol/B2: 2.37526	Sterimol/B3: 2.37675
Sterimol/B4: 7.18076	Sterimol/L: 22.9193

Surface and Volume Properties
Accessible surface: 637.939	Positive charged surface: 369.008	Negative charged surface: 263.396	Volume: 328.25
Hydrophobic surface: 402.359	Hydrophilic surface: 235.58

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.