MMsINC Database Search


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MMsINC code: MMs02158365

Type: Neutral
Formula: C₁₈H₁₄O₂S₃

SMILES:

S1C(=O)C(Sc2ccc(cc2)C)=C(Sc2ccc(cc2)C)C1=O

InChI:

InChI=1/C18H14O2S3/c1-11-3-7-13(8-4-11)21-15-16(18(20)23-17(15)19)22-14-9-5-12(2)6-10-14/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6727 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -8.12641	SlogP: 5.19944	Reactive groups: 0

Topological Properties
Globularity: 0.0461898	Sterimol/B1: 3.06146	Sterimol/B2: 3.28365	Sterimol/B3: 4.10449
Sterimol/B4: 6.09662	Sterimol/L: 17.9788

Surface and Volume Properties
Accessible surface: 585.478	Positive charged surface: 252.932	Negative charged surface: 332.546	Volume: 317.75
Hydrophobic surface: 407.512	Hydrophilic surface: 177.966

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.