MMsINC Database Search


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MMsINC code: MMs00320984

Type: Neutral
Formula: C₁₈H₁₄N₆O₂S₂

SMILES:

s1c2c(nc1NC(=O)CSc1nnnn1-c1cc(ccc1)C(=O)C)cccc2

InChI:

InChI=1/C18H14N6O2S2/c1-11(25)12-5-4-6-13(9-12)24-18(21-22-23-24)27-10-16(26)20-17-19-14-7-2-3-8-15(14)28-17/h2-9H,10H2,1H3,(H,19,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.6 kcal/mol

Physical Properties
Molecular Weight: 410.482 g/mol	logS: -6.27202	SlogP: 3.2054	Reactive groups: 0

Topological Properties
Globularity: 0.0132548	Sterimol/B1: 2.48275	Sterimol/B2: 2.75405	Sterimol/B3: 3.97569
Sterimol/B4: 7.91823	Sterimol/L: 21.7188

Surface and Volume Properties
Accessible surface: 660.076	Positive charged surface: 313.45	Negative charged surface: 312.793	Volume: 350
Hydrophobic surface: 466.194	Hydrophilic surface: 193.882

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.