MMsINC Database Search


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MMsINC code: MMs00682289

Type: Neutral
Formula: C₁₉H₁₇NO₃S₂

SMILES:

S1\C(=C/c2cc(OC)c(OCc3cc(ccc3)C)cc2)\C(=O)NC1=S

InChI:

InChI=1/C19H17NO3S2/c1-12-4-3-5-14(8-12)11-23-15-7-6-13(9-16(15)22-2)10-17-18(21)20-19(24)25-17/h3-10H,11H2,1-2H3,(H,20,21,24)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.912 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -6.68652	SlogP: 4.33782	Reactive groups: 0

Topological Properties
Globularity: 0.0615262	Sterimol/B1: 2.34061	Sterimol/B2: 5.75472	Sterimol/B3: 6.00433
Sterimol/B4: 7.3571	Sterimol/L: 17.8658

Surface and Volume Properties
Accessible surface: 640.174	Positive charged surface: 351.155	Negative charged surface: 289.019	Volume: 338.875
Hydrophobic surface: 435.751	Hydrophilic surface: 204.423

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.