MMsINC Database Search


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MMsINC code: MMs02295704

Type: Neutral
Formula: C₁₄H₁₄O₂S

SMILES:

s1c2c(cc1C1(O)CCC(=O)CC1)cccc2

InChI:

InChI=1/C14H14O2S/c15-11-5-7-14(16,8-6-11)13-9-10-3-1-2-4-12(10)17-13/h1-4,9,16H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8931 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -3.45682	SlogP: 3.5435	Reactive groups: 0

Topological Properties
Globularity: 0.0754903	Sterimol/B1: 3.10245	Sterimol/B2: 3.12999	Sterimol/B3: 3.46142
Sterimol/B4: 4.58906	Sterimol/L: 14.1664

Surface and Volume Properties
Accessible surface: 446.567	Positive charged surface: 242.696	Negative charged surface: 198.335	Volume: 231
Hydrophobic surface: 375.254	Hydrophilic surface: 71.313

Pharmacophoric Properties
Hydrogen bond donors: 1	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.