MMsINC Database Search


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MMsINC code: MMs03202909

Type: Neutral
Formula: C₇H₁₂N₂S₂

SMILES:

S(SCCCC)c1[nH]ccn1

InChI:

InChI=1/C7H12N2S2/c1-2-3-6-10-11-7-8-4-5-9-7/h4-5H,2-3,6H2,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.649233 kcal/mol

Physical Properties
Molecular Weight: 188.319 g/mol	logS: -3.76024	SlogP: 2.9501	Reactive groups: 1

Topological Properties
Globularity: 0.0645328	Sterimol/B1: 2.75217	Sterimol/B2: 3.44241	Sterimol/B3: 4.1263
Sterimol/B4: 4.59051	Sterimol/L: 13.2433

Surface and Volume Properties
Accessible surface: 398.911	Positive charged surface: 251.48	Negative charged surface: 147.431	Volume: 178.75
Hydrophobic surface: 265.337	Hydrophilic surface: 133.574

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

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Ions/Tautomers related molecules: no related molecules available.