MMsINC Database Search


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MMsINC code: MMs02011543

Type: Neutral
Formula: C₁₅H₁₁N₃OS₂

SMILES:

s1cccc1\C=C\C(=O)Nc1scc(n1)-c1cccnc1

InChI:

InChI=1/C15H11N3OS2/c19-14(6-5-12-4-2-8-20-12)18-15-17-13(10-21-15)11-3-1-7-16-9-11/h1-10H,(H,17,18,19)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.275 kcal/mol

Physical Properties
Molecular Weight: 313.405 g/mol	logS: -4.27577	SlogP: 3.9185	Reactive groups: 0

Topological Properties
Globularity: 1.38176e-07	Sterimol/B1: 2.18671	Sterimol/B2: 2.19164	Sterimol/B3: 2.54625
Sterimol/B4: 6.15522	Sterimol/L: 19.4762

Surface and Volume Properties
Accessible surface: 548.774	Positive charged surface: 276.105	Negative charged surface: 272.669	Volume: 279.125
Hydrophobic surface: 461.636	Hydrophilic surface: 87.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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.