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CHEMBRIDGE-ZINC04158671

MMsINC code: MMs00763892

Type: Ionized
Formula: C₂₁H₁₆NO₃S₂-

SMILES:

S1\C(=C/C(=C\c2ccccc2)/C)\C(=O)N(C(C(=O)[O-])c2ccccc2)C1=S

InChI:

InChI=1/C21H17NO3S2/c1-14(12-15-8-4-2-5-9-15)13-17-19(23)22(21(26)27-17)18(20(24)25)16-10-6-3-7-11-16/h2-13,18H,1H3,(H,24,25)/p-1/b14-12+,17-13-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0493 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -7.41181	SlogP: 3.4208	Reactive groups: 0

Topological Properties
Globularity: 0.0841471	Sterimol/B1: 3.74706	Sterimol/B2: 3.92921	Sterimol/B3: 5.08349
Sterimol/B4: 6.50189	Sterimol/L: 17.4721

Surface and Volume Properties
Accessible surface: 642.919	Positive charged surface: 290.187	Negative charged surface: 352.732	Volume: 364.25
Hydrophobic surface: 459.63	Hydrophilic surface: 183.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00763891
CHEMBRIDGE-ZINC04158671