MMsINC Database Search


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MMsINC code: MMs00664824

Type: Neutral
Formula: C₂₁H₁₉NO₃S₂

SMILES:

S1\C(=C/c2ccc(cc2)C(OC)=O)\C(=O)N(CCCc2ccccc2)C1=S

InChI:

InChI=1/C21H19NO3S2/c1-25-20(24)17-11-9-16(10-12-17)14-18-19(23)22(21(26)27-18)13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14H,5,8,13H2,1H3/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2628 kcal/mol

Physical Properties
Molecular Weight: 397.519 g/mol	logS: -6.65082	SlogP: 4.30717	Reactive groups: 0

Topological Properties
Globularity: 0.0550871	Sterimol/B1: 3.40911	Sterimol/B2: 4.32753	Sterimol/B3: 5.42931
Sterimol/B4: 5.88334	Sterimol/L: 21.0021

Surface and Volume Properties
Accessible surface: 684.44	Positive charged surface: 372.107	Negative charged surface: 312.333	Volume: 369.125
Hydrophobic surface: 513.896	Hydrophilic surface: 170.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.