MMsINC Database Search


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MMsINC code: MMs02815867

Type: Neutral
Formula: C₁₀H₁₃N₅S₃

SMILES:

S=C1N(C=Nc2nc[nH]c12)CCSC(=S)N(C)C

InChI:

InChI=1/C10H13N5S3/c1-14(2)10(17)18-4-3-15-6-13-8-7(9(15)16)11-5-12-8/h5-6H,3-4H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9546 kcal/mol

Physical Properties
Molecular Weight: 299.447 g/mol	logS: -4.88974	SlogP: 1.6403	Reactive groups: 0

Topological Properties
Globularity: 0.0638945	Sterimol/B1: 2.55763	Sterimol/B2: 2.9517	Sterimol/B3: 5.22501
Sterimol/B4: 5.26136	Sterimol/L: 15.9523

Surface and Volume Properties
Accessible surface: 501.785	Positive charged surface: 331.654	Negative charged surface: 170.132	Volume: 260.25
Hydrophobic surface: 261.021	Hydrophilic surface: 240.764

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.