MMsINC Database Search


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MMsINC code: MMs00581075

Type: Neutral
Formula: C₁₈H₁₆O₃S

SMILES:

S(Oc1c2c(ccc1)cccc2)(=O)(=O)c1cc(ccc1C)C

InChI:

InChI=1/C18H16O3S/c1-13-10-11-14(2)18(12-13)22(19,20)21-17-9-5-7-15-6-3-4-8-16(15)17/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3957 kcal/mol

Physical Properties
Molecular Weight: 312.389 g/mol	logS: -5.99448	SlogP: 4.22434	Reactive groups: 0

Topological Properties
Globularity: 0.136301	Sterimol/B1: 2.59957	Sterimol/B2: 3.2814	Sterimol/B3: 4.34007
Sterimol/B4: 6.96557	Sterimol/L: 14.0897

Surface and Volume Properties
Accessible surface: 518.787	Positive charged surface: 261.645	Negative charged surface: 247.342	Volume: 289.75
Hydrophobic surface: 466.776	Hydrophilic surface: 52.011

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.