MMsINC Database Search


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MMsINC code: MMs01279222

Type: Neutral
Formula: C₁₈H₁₄N₄O₃S

SMILES:

S(=O)(=O)(\N=C(/Nc1oc2c(n1)cccc2)\N)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H14N4O3S/c19-17(21-18-20-15-7-3-4-8-16(15)25-18)22-26(23,24)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H3,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6302 kcal/mol

Physical Properties
Molecular Weight: 366.401 g/mol	logS: -6.78553	SlogP: 3.0965	Reactive groups: 0

Topological Properties
Globularity: 0.0432585	Sterimol/B1: 3.54602	Sterimol/B2: 3.89357	Sterimol/B3: 4.01906
Sterimol/B4: 4.19592	Sterimol/L: 20.2472

Surface and Volume Properties
Accessible surface: 603.158	Positive charged surface: 308.72	Negative charged surface: 282.777	Volume: 316.875
Hydrophobic surface: 428.988	Hydrophilic surface: 174.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.