MMsINC Database Search


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MMsINC code: MMs03254907

Type: Neutral
Formula: C₁₈H₁₄N₄OS

SMILES:

S(=O)(c1cc2c(nc(nc2N)N)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H14N4OS/c19-17-15-10-14(7-8-16(15)21-18(20)22-17)24(23)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H4,19,20,21,22)/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4682 kcal/mol

Physical Properties
Molecular Weight: 334.403 g/mol	logS: -6.48109	SlogP: 3.1141	Reactive groups: 0

Topological Properties
Globularity: 0.117791	Sterimol/B1: 2.4639	Sterimol/B2: 3.43133	Sterimol/B3: 5.63648
Sterimol/B4: 6.08722	Sterimol/L: 15.6101

Surface and Volume Properties
Accessible surface: 560.529	Positive charged surface: 323.186	Negative charged surface: 221.451	Volume: 300.125
Hydrophobic surface: 331.644	Hydrophilic surface: 228.885

Pharmacophoric Properties
Hydrogen bond donors: 2	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.