MMsINC Database Search


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MMsINC code: MMs02112157

Type: Neutral
Formula: C₁₉H₂₁NO₃S₂

SMILES:

S(C(C(=O)NCCSc1ccccc1)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C19H21NO3S2/c1-14(25-17-11-7-6-10-16(17)19(22)23-2)18(21)20-12-13-24-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.862 kcal/mol

Physical Properties
Molecular Weight: 375.513 g/mol	logS: -6.10353	SlogP: 3.8623	Reactive groups: 0

Topological Properties
Globularity: 0.0552197	Sterimol/B1: 1.969	Sterimol/B2: 3.03976	Sterimol/B3: 4.62906
Sterimol/B4: 8.95574	Sterimol/L: 20.4503

Surface and Volume Properties
Accessible surface: 660.057	Positive charged surface: 403.433	Negative charged surface: 256.624	Volume: 353.625
Hydrophobic surface: 523.416	Hydrophilic surface: 136.641

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

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.