MMsINC Database Search


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MMsINC code: MMs00214572

Type: Neutral
Formula: C₁₇H₁₈N₆OS₂

SMILES:

s1c2CCCCc2nc1NC(=O)CSc1nnc(n1C)-c1cccnc1

InChI:

InChI=1/C17H18N6OS2/c1-23-15(11-5-4-8-18-9-11)21-22-17(23)25-10-14(24)20-16-19-12-6-2-3-7-13(12)26-16/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6397 kcal/mol

Physical Properties
Molecular Weight: 386.504 g/mol	logS: -5.32413	SlogP: 3.30234	Reactive groups: 0

Topological Properties
Globularity: 0.0072202	Sterimol/B1: 2.11131	Sterimol/B2: 2.73175	Sterimol/B3: 3.09573
Sterimol/B4: 5.94535	Sterimol/L: 22.4587

Surface and Volume Properties
Accessible surface: 634.211	Positive charged surface: 445.852	Negative charged surface: 188.359	Volume: 343.375
Hydrophobic surface: 473.787	Hydrophilic surface: 160.424

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.