MMsINC Database Search


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MMsINC code: MMs02026187

Type: Neutral
Formula: C₂₁H₁₉NO₃S₂

SMILES:

s1c(cc(NC(=O)CCSc2ccccc2)c1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C21H19NO3S2/c1-25-21(24)20-17(14-18(27-20)15-8-4-2-5-9-15)22-19(23)12-13-26-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9256 kcal/mol

Physical Properties
Molecular Weight: 397.519 g/mol	logS: -6.86821	SlogP: 5.3226	Reactive groups: 0

Topological Properties
Globularity: 0.00563566	Sterimol/B1: 1.969	Sterimol/B2: 2.3386	Sterimol/B3: 2.65506
Sterimol/B4: 12.5136	Sterimol/L: 18.2473

Surface and Volume Properties
Accessible surface: 687.364	Positive charged surface: 381.675	Negative charged surface: 305.689	Volume: 368.875
Hydrophobic surface: 586.392	Hydrophilic surface: 100.972

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.