MMsINC Database Search


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MMsINC code: MMs00671311

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S₂

SMILES:

S1\C(=C\c2cccc(OCC)c2O)\C(=O)N(Cc2cccnc2)C1=S

InChI:

InChI=1/C18H16N2O3S2/c1-2-23-14-7-3-6-13(16(14)21)9-15-17(22)20(18(24)25-15)11-12-5-4-8-19-10-12/h3-10,21H,2,11H2,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3917 kcal/mol

Physical Properties
Molecular Weight: 372.469 g/mol	logS: -4.76335	SlogP: 3.8537	Reactive groups: 0

Topological Properties
Globularity: 0.0914331	Sterimol/B1: 3.37541	Sterimol/B2: 3.84681	Sterimol/B3: 5.08406
Sterimol/B4: 6.9227	Sterimol/L: 16.6389

Surface and Volume Properties
Accessible surface: 604.141	Positive charged surface: 359.997	Negative charged surface: 244.144	Volume: 332.375
Hydrophobic surface: 393.483	Hydrophilic surface: 210.658

Pharmacophoric Properties
Hydrogen bond donors: 1	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.