MMsINC Database Search


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MMsINC code: MMs00698720

Type: Neutral
Formula: C₁₈H₁₉NO₃S₂

SMILES:

S1\C(=C/C2=Cc3c(OC2C)cccc3)\C(=O)N(CCCOC)C1=S

InChI:

InChI=1/C18H19NO3S2/c1-12-14(10-13-6-3-4-7-15(13)22-12)11-16-17(20)19(18(23)24-16)8-5-9-21-2/h3-4,6-7,10-12H,5,8-9H2,1-2H3/b16-11-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3611 kcal/mol

Physical Properties
Molecular Weight: 361.486 g/mol	logS: -5.6242	SlogP: 3.6316	Reactive groups: 0

Topological Properties
Globularity: 0.041379	Sterimol/B1: 2.18137	Sterimol/B2: 3.22988	Sterimol/B3: 5.49552
Sterimol/B4: 8.20615	Sterimol/L: 18.944

Surface and Volume Properties
Accessible surface: 611.432	Positive charged surface: 374.117	Negative charged surface: 237.315	Volume: 334.625
Hydrophobic surface: 448.551	Hydrophilic surface: 162.881

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.