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MMsINC code: MMs02594381

Type: Neutral
Formula: C₁₇H₁₇NO₃S₂

SMILES:

S1\C(=C\C=C\c2ccccc2)\C(=O)N(C(CCC)C(O)=O)C1=S

InChI:

InChI=1/C17H17NO3S2/c1-2-7-13(16(20)21)18-15(19)14(23-17(18)22)11-6-10-12-8-4-3-5-9-12/h3-6,8-11,13H,2,7H2,1H3,(H,20,21)/b10-6+,14-11-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2322 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -6.09726	SlogP: 3.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0721982	Sterimol/B1: 2.4729	Sterimol/B2: 4.32433	Sterimol/B3: 4.42813
Sterimol/B4: 7.44992	Sterimol/L: 17.0822

Surface and Volume Properties
Accessible surface: 592.035	Positive charged surface: 284.266	Negative charged surface: 307.768	Volume: 316.875
Hydrophobic surface: 373.937	Hydrophilic surface: 218.098

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02594382
OTAVA-ZINC05374257