MMsINC Database Search


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MMsINC code: MMs00314937

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S₂

SMILES:

s1c(nnc1NC(=O)CSc1nc2c(cc1C)cc1OCCOc1c2)CC

InChI:

InChI=1/C18H18N4O3S2/c1-3-16-21-22-18(27-16)20-15(23)9-26-17-10(2)6-11-7-13-14(8-12(11)19-17)25-5-4-24-13/h6-8H,3-5,9H2,1-2H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1675 kcal/mol

Physical Properties
Molecular Weight: 402.499 g/mol	logS: -5.84485	SlogP: 3.45909	Reactive groups: 0

Topological Properties
Globularity: 0.0120097	Sterimol/B1: 2.04378	Sterimol/B2: 3.77139	Sterimol/B3: 4.52168
Sterimol/B4: 7.48212	Sterimol/L: 21.5663

Surface and Volume Properties
Accessible surface: 663.238	Positive charged surface: 422.828	Negative charged surface: 235.158	Volume: 352
Hydrophobic surface: 481.993	Hydrophilic surface: 181.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.