MMsINC Database Search


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MMsINC code: MMs00747693

Type: Neutral
Formula: C₂₁H₁₉NO₃S₂

SMILES:

S1\C(=C/c2ccccc2OCCOc2ccccc2CC=C)\C(=O)NC1=S

InChI:

InChI=1/C21H19NO3S2/c1-2-7-15-8-3-5-10-17(15)24-12-13-25-18-11-6-4-9-16(18)14-19-20(23)22-21(26)27-19/h2-6,8-11,14H,1,7,12-13H2,(H,22,23,26)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.145 kcal/mol

Physical Properties
Molecular Weight: 397.519 g/mol	logS: -7.3972	SlogP: 4.36167	Reactive groups: 0

Topological Properties
Globularity: 0.166283	Sterimol/B1: 2.10802	Sterimol/B2: 5.78073	Sterimol/B3: 6.05829
Sterimol/B4: 8.38639	Sterimol/L: 17.9488

Surface and Volume Properties
Accessible surface: 682.021	Positive charged surface: 351.159	Negative charged surface: 330.861	Volume: 367.75
Hydrophobic surface: 445	Hydrophilic surface: 237.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.