MMsINC Database Search


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MMsINC code: MMs01391370

Type: Tautomer
Formula: C₁₈H₁₃NO₃S₃

SMILES:

S1\C(=C/c2ccc(SC)cc2)\C(=O)N(c2cc(ccc2)C(O)=O)C1=S

InChI:

InChI=1/C18H13NO3S3/c1-24-14-7-5-11(6-8-14)9-15-16(20)19(18(23)25-15)13-4-2-3-12(10-13)17(21)22/h2-10H,1H3,(H,21,22)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.386 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -7.05261	SlogP: 4.5125	Reactive groups: 0

Topological Properties
Globularity: 0.0614814	Sterimol/B1: 3.7855	Sterimol/B2: 3.8415	Sterimol/B3: 4.84872
Sterimol/B4: 6.27477	Sterimol/L: 18.6424

Surface and Volume Properties
Accessible surface: 611.441	Positive charged surface: 265.182	Negative charged surface: 346.259	Volume: 331.5
Hydrophobic surface: 345.217	Hydrophilic surface: 266.224

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Parent related molecule:

MMs01391369
ENAMINE-ZINC03353929