MMsINC Database Search


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MMsINC code: MMs02856808

Type: Neutral
Formula: C₁₁H₁₄S₂

SMILES:

S1CCSC1C(C)c1ccccc1

InChI:

InChI=1/C11H14S2/c1-9(11-12-7-8-13-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4716 kcal/mol

Physical Properties
Molecular Weight: 210.365 g/mol	logS: -3.63501	SlogP: 3.5962	Reactive groups: 0

Topological Properties
Globularity: 0.171659	Sterimol/B1: 1.969	Sterimol/B2: 3.34276	Sterimol/B3: 4.02689
Sterimol/B4: 6.32864	Sterimol/L: 12.4194

Surface and Volume Properties
Accessible surface: 407.723	Positive charged surface: 254.226	Negative charged surface: 153.497	Volume: 206.875
Hydrophobic surface: 328.731	Hydrophilic surface: 78.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.