MMsINC Database Search


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MMsINC code: MMs01651468

Type: Neutral
Formula: C₂₁H₁₉NO₃S₂

SMILES:

s1c(cc(NC(=O)c2ccccc2SC)c1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C21H19NO3S2/c1-3-25-21(24)19-16(13-18(27-19)14-9-5-4-6-10-14)22-20(23)15-11-7-8-12-17(15)26-2/h4-13H,3H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.414 kcal/mol

Physical Properties
Molecular Weight: 397.519 g/mol	logS: -7.28706	SlogP: 5.566	Reactive groups: 0

Topological Properties
Globularity: 0.00781594	Sterimol/B1: 2.41947	Sterimol/B2: 2.48208	Sterimol/B3: 2.57419
Sterimol/B4: 13.0254	Sterimol/L: 15.1976

Surface and Volume Properties
Accessible surface: 672.607	Positive charged surface: 363.734	Negative charged surface: 308.874	Volume: 364.75
Hydrophobic surface: 568.597	Hydrophilic surface: 104.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.