MMsINC Database Search


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MMsINC code: MMs03806716

Type: Neutral
Formula: C₁₈H₁₉NO₄S₂

SMILES:

S1\C(=C\C=2COc3c(C=2)cccc3OC)\C(=O)N(CCCOC)C1=S

InChI:

InChI=1/C18H19NO4S2/c1-21-8-4-7-19-17(20)15(25-18(19)24)10-12-9-13-5-3-6-14(22-2)16(13)23-11-12/h3,5-6,9-10H,4,7-8,11H2,1-2H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.193 kcal/mol

Physical Properties
Molecular Weight: 377.485 g/mol	logS: -5.34737	SlogP: 3.2517	Reactive groups: 0

Topological Properties
Globularity: 0.0307624	Sterimol/B1: 2.42905	Sterimol/B2: 4.5741	Sterimol/B3: 5.20956
Sterimol/B4: 6.06824	Sterimol/L: 19.4207

Surface and Volume Properties
Accessible surface: 631.882	Positive charged surface: 410.078	Negative charged surface: 221.805	Volume: 340
Hydrophobic surface: 470.566	Hydrophilic surface: 161.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.