MMsINC Database Search


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MMsINC code: MMs02117089

Type: Neutral
Formula: C₈H₁₄N₂S₂

SMILES:

S(C(SCC)c1n[nH]cc1)CC

InChI:

InChI=1/C8H14N2S2/c1-3-11-8(12-4-2)7-5-6-9-10-7/h5-6,8H,3-4H2,1-2H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0636 kcal/mol

Physical Properties
Molecular Weight: 202.346 g/mol	logS: -2.46631	SlogP: 3.01	Reactive groups: 0

Topological Properties
Globularity: 0.11035	Sterimol/B1: 1.969	Sterimol/B2: 2.71412	Sterimol/B3: 3.66841
Sterimol/B4: 7.67803	Sterimol/L: 12.1793

Surface and Volume Properties
Accessible surface: 415.404	Positive charged surface: 269.06	Negative charged surface: 146.344	Volume: 196.625
Hydrophobic surface: 247.727	Hydrophilic surface: 167.677

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.