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MMsINC code: MMs01391369

Type: Neutral
Formula: C₁₈H₁₂NO₃S₃-

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)/p-1/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3061 kcal/mol

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -7.31306	SlogP: 3.1778	Reactive groups: 0

Topological Properties
Globularity: 0.0272918	Sterimol/B1: 3.27507	Sterimol/B2: 4.51221	Sterimol/B3: 4.57961
Sterimol/B4: 5.61623	Sterimol/L: 19.5726

Surface and Volume Properties
Accessible surface: 619.953	Positive charged surface: 252.414	Negative charged surface: 367.539	Volume: 335.125
Hydrophobic surface: 357.433	Hydrophilic surface: 262.52

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

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Ions/Tautomers related molecules

MMs01391370
ENAMINE-ZINC03353929