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MMsINC code: MMs00479701

Type: Tautomer
Formula: C₂₀H₁₉NO₂S₂

SMILES:

S(C(=S)N(C)c1ccccc1)C=1C(=O)CC(CC=1O)c1ccccc1

InChI:

InChI=1/C20H19NO2S2/c1-21(16-10-6-3-7-11-16)20(24)25-19-17(22)12-15(13-18(19)23)14-8-4-2-5-9-14/h2-11,15,22H,12-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.752 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -6.19413	SlogP: 5.0572	Reactive groups: 1

Topological Properties
Globularity: 0.0602362	Sterimol/B1: 2.11053	Sterimol/B2: 3.15512	Sterimol/B3: 4.40993
Sterimol/B4: 6.85445	Sterimol/L: 17.5843

Surface and Volume Properties
Accessible surface: 612.431	Positive charged surface: 345.415	Negative charged surface: 267.016	Volume: 344.25
Hydrophobic surface: 492.725	Hydrophilic surface: 119.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00479700
AURORAFEINCHEMIE-ZINC06667207