MMsINC Database Search


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MMsINC code: MMs03940765

Type: Neutral
Formula: C₂₀H₁₃N₃S₂

SMILES:

S1c2nc(cn2N=C1c1sccc1)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H13N3S2/c1-2-5-14(6-3-1)15-8-10-16(11-9-15)17-13-23-20(21-17)25-19(22-23)18-7-4-12-24-18/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.346 kcal/mol

Physical Properties
Molecular Weight: 359.477 g/mol	logS: -8.04951	SlogP: 5.5942	Reactive groups: 0

Topological Properties
Globularity: 1.65211e-07	Sterimol/B1: 2.1854	Sterimol/B2: 2.19047	Sterimol/B3: 3.78975
Sterimol/B4: 4.07433	Sterimol/L: 21.66

Surface and Volume Properties
Accessible surface: 614.519	Positive charged surface: 243.868	Negative charged surface: 359.58	Volume: 330.375
Hydrophobic surface: 537.72	Hydrophilic surface: 76.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.