MMsINC Database Search


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MMsINC code: MMs02338545

Type: Neutral
Formula: C₁₁H₁₄S₂

SMILES:

S1CCCSC1Cc1ccccc1

InChI:

InChI=1/C11H14S2/c1-2-5-10(6-3-1)9-11-12-7-4-8-13-11/h1-3,5-6,11H,4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9385 kcal/mol

Physical Properties
Molecular Weight: 210.365 g/mol	logS: -3.63501	SlogP: 3.42527	Reactive groups: 0

Topological Properties
Globularity: 0.109086	Sterimol/B1: 2.61183	Sterimol/B2: 3.30765	Sterimol/B3: 4.17027
Sterimol/B4: 4.29249	Sterimol/L: 12.4705

Surface and Volume Properties
Accessible surface: 413.67	Positive charged surface: 255.792	Negative charged surface: 157.877	Volume: 207.625
Hydrophobic surface: 353.899	Hydrophilic surface: 59.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.