MMsINC Database Search


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MMsINC code: MMs00749527

Type: Ionized
Formula: C₁₈H₁₂NO₃S₂-

SMILES:

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

InChI:

InChI=1/C18H13NO3S2/c1-11-2-8-14(9-3-11)19-16(20)15(24-18(19)23)10-12-4-6-13(7-5-12)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)=73.4813 kcal/mol

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

Topological Properties
Globularity: 0.0389096	Sterimol/B1: 3.47507	Sterimol/B2: 3.61939	Sterimol/B3: 4.5118
Sterimol/B4: 4.97351	Sterimol/L: 18.6997

Surface and Volume Properties
Accessible surface: 580.696	Positive charged surface: 257.957	Negative charged surface: 322.739	Volume: 314.75
Hydrophobic surface: 358.577	Hydrophilic surface: 222.119

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:

MMs00749526
CHEMBRIDGE-ZINC03000715