MMsINC Database Search


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MMsINC code: MMs00700080

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₂

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N(CCCCCC(O)=O)C1=S

InChI:

InChI=1/C18H18N2O3S2/c21-16(22)8-2-1-5-9-20-17(23)15(25-18(20)24)10-12-11-19-14-7-4-3-6-13(12)14/h3-4,6-7,10-11,19H,1-2,5,8-9H2,(H,21,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2881 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -5.01092	SlogP: 4.0141	Reactive groups: 0

Topological Properties
Globularity: 0.0377819	Sterimol/B1: 2.45266	Sterimol/B2: 3.19115	Sterimol/B3: 4.06302
Sterimol/B4: 8.3707	Sterimol/L: 20.3307

Surface and Volume Properties
Accessible surface: 632.518	Positive charged surface: 327.339	Negative charged surface: 299.709	Volume: 337.375
Hydrophobic surface: 358.96	Hydrophilic surface: 273.558

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00700081
CHEMBRIDGE-ZINC01916917