MMsINC Database Search


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MMsINC code: MMs03756700

Type: Neutral
Formula: C₁₅H₁₅NO₂S₂

SMILES:

S1C=2NC(SC=2C(C(C=O)C1C)c1ccc(cc1)C)=O

InChI:

InChI=1/C15H15NO2S2/c1-8-3-5-10(6-4-8)12-11(7-17)9(2)19-14-13(12)20-15(18)16-14/h3-7,9,11-12H,1-2H3,(H,16,18)/t9-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7687 kcal/mol

Physical Properties
Molecular Weight: 305.422 g/mol	logS: -4.49177	SlogP: 3.65452	Reactive groups: 1

Topological Properties
Globularity: 0.140746	Sterimol/B1: 3.30383	Sterimol/B2: 3.7357	Sterimol/B3: 4.99552
Sterimol/B4: 6.23379	Sterimol/L: 12.7275

Surface and Volume Properties
Accessible surface: 496.054	Positive charged surface: 256.24	Negative charged surface: 239.813	Volume: 271.875
Hydrophobic surface: 267.579	Hydrophilic surface: 228.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.