MMsINC Database Search


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MMsINC code: MMs02322037

Type: Neutral
Formula: C₈H₁₄N₂O₂S₂

SMILES:

S(C(=O)N1CCN(CC1)C(SC)=O)C

InChI:

InChI=1/C8H14N2O2S2/c1-13-7(11)9-3-5-10(6-4-9)8(12)14-2/h3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3829 kcal/mol

Physical Properties
Molecular Weight: 234.344 g/mol	logS: -1.96822	SlogP: 1.57	Reactive groups: 0

Topological Properties
Globularity: 0.0475058	Sterimol/B1: 2.80411	Sterimol/B2: 2.86347	Sterimol/B3: 3.14735
Sterimol/B4: 4.49276	Sterimol/L: 14.725

Surface and Volume Properties
Accessible surface: 430.711	Positive charged surface: 275.617	Negative charged surface: 155.094	Volume: 209.25
Hydrophobic surface: 305.604	Hydrophilic surface: 125.107

Pharmacophoric Properties
Hydrogen bond donors: 0	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.