MMsINC Database Search


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MMsINC code: MMs01766814

Type: Neutral
Formula: C₁₈H₁₉NO₂S₂

SMILES:

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

InChI:

InChI=1/C18H19NO2S2/c1-11(2)10-19-17(20)16(23-18(19)22)9-14-8-13-6-4-5-7-15(13)21-12(14)3/h4-9,11-12H,10H2,1-3H3/b16-9-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8557 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -6.01054	SlogP: 4.2511	Reactive groups: 0

Topological Properties
Globularity: 0.049174	Sterimol/B1: 2.17158	Sterimol/B2: 3.481	Sterimol/B3: 4.72499
Sterimol/B4: 8.06385	Sterimol/L: 16.8863

Surface and Volume Properties
Accessible surface: 575.65	Positive charged surface: 322.109	Negative charged surface: 253.541	Volume: 323.875
Hydrophobic surface: 395.514	Hydrophilic surface: 180.136

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