MMsINC Database Search


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MMsINC code: MMs02545155

Type: Neutral
Formula: C₁₂H₁₁N₃S

SMILES:

S=C=Nc1cn(nc1)Cc1ccc(cc1)C

InChI:

InChI=1/C12H11N3S/c1-10-2-4-11(5-3-10)7-15-8-12(6-14-15)13-9-16/h2-6,8H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1878 kcal/mol

Physical Properties
Molecular Weight: 229.307 g/mol	logS: -3.14034	SlogP: 3.24052	Reactive groups: 1

Topological Properties
Globularity: 0.121936	Sterimol/B1: 3.13332	Sterimol/B2: 3.82374	Sterimol/B3: 4.37772
Sterimol/B4: 5.1058	Sterimol/L: 15.2658

Surface and Volume Properties
Accessible surface: 466.577	Positive charged surface: 256.165	Negative charged surface: 210.412	Volume: 225.625
Hydrophobic surface: 309.924	Hydrophilic surface: 156.653

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.