MMsINC Database Search


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MMsINC code: MMs02499397

Type: Neutral
Formula: C₁₄H₁₄N₆O₂S₂

SMILES:

S=C(N\N=C(\C=N\C(=S)N)/C(N1C(=O)c2c(cccc2)C1=O)C)N

InChI:

InChI=1/C14H14N6O2S2/c1-7(10(6-17-13(15)23)18-19-14(16)24)20-11(21)8-4-2-3-5-9(8)12(20)22/h2-7H,1H3,(H2,15,23)(H3,16,19,24)/b17-6+,18-10+/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1693 kcal/mol

Physical Properties
Molecular Weight: 362.438 g/mol	logS: -5.28849	SlogP: 0.1747	Reactive groups: 0

Topological Properties
Globularity: 0.180878	Sterimol/B1: 2.21699	Sterimol/B2: 2.31382	Sterimol/B3: 6.47224
Sterimol/B4: 8.01491	Sterimol/L: 15.7809

Surface and Volume Properties
Accessible surface: 576.287	Positive charged surface: 279.949	Negative charged surface: 296.339	Volume: 311.25
Hydrophobic surface: 216.366	Hydrophilic surface: 359.921

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.