MMsINC Database Search


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MMsINC code: MMs02777374

Type: Neutral
Formula: C₁₇H₁₅NO₂S₂

SMILES:

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

InChI:

InChI=1/C17H15NO2S2/c1-3-8-18-16(19)15(22-17(18)21)10-13-9-12-6-4-5-7-14(12)20-11(13)2/h3-7,9-11H,1,8H2,2H3/b15-10+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8664 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -5.77602	SlogP: 3.7811	Reactive groups: 0

Topological Properties
Globularity: 0.155196	Sterimol/B1: 2.30451	Sterimol/B2: 2.94379	Sterimol/B3: 5.31994
Sterimol/B4: 7.53987	Sterimol/L: 14.8262

Surface and Volume Properties
Accessible surface: 556.569	Positive charged surface: 283.982	Negative charged surface: 272.586	Volume: 300.625
Hydrophobic surface: 352.136	Hydrophilic surface: 204.433

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.