MMsINC Database Search


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MMsINC code: MMs01777417

Type: Neutral
Formula: C₁₉H₂₁NO₂S₂

SMILES:

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

InChI:

InChI=1/C19H21NO2S2/c1-3-4-7-10-20-18(21)17(24-19(20)23)12-15-11-14-8-5-6-9-16(14)22-13(15)2/h5-6,8-9,11-13H,3-4,7,10H2,1-2H3/b17-12-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.038 kcal/mol

Physical Properties
Molecular Weight: 359.514 g/mol	logS: -6.83921	SlogP: 4.7853	Reactive groups: 0

Topological Properties
Globularity: 0.0443072	Sterimol/B1: 2.56974	Sterimol/B2: 4.41463	Sterimol/B3: 5.00001
Sterimol/B4: 5.80004	Sterimol/L: 19.3382

Surface and Volume Properties
Accessible surface: 625.883	Positive charged surface: 361.333	Negative charged surface: 264.55	Volume: 340.5
Hydrophobic surface: 437.791	Hydrophilic surface: 188.092

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.