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MMsINC code: MMs02583608

Type: Ionized
Formula: C₁₈H₁₂NO₃S₂-

SMILES:

S1\C(=C\c2ccc(cc2)C)\C(=O)N(c2ccc(cc2)C(=O)[O-])C1=S

InChI:

InChI=1/C18H13NO3S2/c1-11-2-4-12(5-3-11)10-15-16(20)19(18(23)24-15)14-8-6-13(7-9-14)17(21)22/h2-10H,1H3,(H,21,22)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4539 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -6.76558	SlogP: 2.76432	Reactive groups: 0

Topological Properties
Globularity: 0.0527543	Sterimol/B1: 3.08412	Sterimol/B2: 3.18333	Sterimol/B3: 3.32698
Sterimol/B4: 8.34723	Sterimol/L: 16.6222

Surface and Volume Properties
Accessible surface: 576.451	Positive charged surface: 247.512	Negative charged surface: 328.938	Volume: 312.25
Hydrophobic surface: 359.343	Hydrophilic surface: 217.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02583607
OTAVA-ZINC04341264