MMsINC Database Search


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MMsINC code: MMs02628280

Type: Neutral
Formula: C₁₃H₁₂N₄S

SMILES:

s1cccc1-c1nc2n(N=C3C(=N2)CCCC3)c1

InChI:

InChI=1/C13H12N4S/c1-2-5-10-9(4-1)14-13-15-11(8-17(13)16-10)12-6-3-7-18-12/h3,6-8H,1-2,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1322 kcal/mol

Physical Properties
Molecular Weight: 256.333 g/mol	logS: -3.96132	SlogP: 3.4758	Reactive groups: 0

Topological Properties
Globularity: 0.0161529	Sterimol/B1: 2.92188	Sterimol/B2: 2.96778	Sterimol/B3: 3.19883
Sterimol/B4: 4.50612	Sterimol/L: 15.7678

Surface and Volume Properties
Accessible surface: 466.605	Positive charged surface: 269.503	Negative charged surface: 197.103	Volume: 236.5
Hydrophobic surface: 364.595	Hydrophilic surface: 102.01

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.