MMsINC Database Search


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MMsINC code: MMs00704660

Type: Neutral
Formula: C₁₈H₁₈N₄OS

SMILES:

S(=O)(n1c2cc(C)c(cc2nc1)C)n1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C18H18N4OS/c1-11-5-15-17(7-13(11)3)21(9-19-15)24(23)22-10-20-16-6-12(2)14(4)8-18(16)22/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0366 kcal/mol

Physical Properties
Molecular Weight: 338.435 g/mol	logS: -6.18681	SlogP: 3.59478	Reactive groups: 0

Topological Properties
Globularity: 0.0879509	Sterimol/B1: 2.47999	Sterimol/B2: 3.93705	Sterimol/B3: 5.02207
Sterimol/B4: 6.04738	Sterimol/L: 15.9682

Surface and Volume Properties
Accessible surface: 562.11	Positive charged surface: 341.447	Negative charged surface: 220.664	Volume: 313.625
Hydrophobic surface: 459.908	Hydrophilic surface: 102.202

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.