MMsINC Database Search


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MMsINC code: MMs02583626

Type: Ionized
Formula: C₁₈H₁₂NO₃S₂-

SMILES:

S1\C(=C\c2ccc(cc2)C)\C(=O)N(c2cc(ccc2)C(=O)[O-])C1=S

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8717 kcal/mol

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

Topological Properties
Globularity: 0.0648086	Sterimol/B1: 2.42982	Sterimol/B2: 3.51292	Sterimol/B3: 3.806
Sterimol/B4: 7.67914	Sterimol/L: 16.7583

Surface and Volume Properties
Accessible surface: 579.375	Positive charged surface: 248.518	Negative charged surface: 330.857	Volume: 315.375
Hydrophobic surface: 361.734	Hydrophilic surface: 217.641

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:

MMs02583625
OTAVA-ZINC04341285