MMsINC Database Search


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MMsINC code: MMs02792690

Type: Neutral
Formula: C₁₉H₁₇NO₃S₂

SMILES:

S1\C(=C\c2c3c(ccc2)cccc3)\C(=O)N(CC(OC(C)C)=O)C1=S

InChI:

InChI=1/C19H17NO3S2/c1-12(2)23-17(21)11-20-18(22)16(25-19(20)24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-10,12H,11H2,1-2H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1248 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -7.17842	SlogP: 3.9926	Reactive groups: 1

Topological Properties
Globularity: 0.0430103	Sterimol/B1: 2.51027	Sterimol/B2: 4.01222	Sterimol/B3: 5.38553
Sterimol/B4: 5.81081	Sterimol/L: 18.355

Surface and Volume Properties
Accessible surface: 624.849	Positive charged surface: 309.324	Negative charged surface: 304.304	Volume: 338.5
Hydrophobic surface: 421.176	Hydrophilic surface: 203.673

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.