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MMsINC code: MMs01883991

Type: Neutral
Formula: C₁₈H₁₉NO₄S₃

SMILES:

S1\C(=C\c2ccc(OCC=C)cc2)\C(=O)N(C(CCSC)C(O)=O)C1=S

InChI:

InChI=1/C18H19NO4S3/c1-3-9-23-13-6-4-12(5-7-13)11-15-16(20)19(18(24)26-15)14(17(21)22)8-10-25-2/h3-7,11,14H,1,8-10H2,2H3,(H,21,22)/b15-11-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.415 kcal/mol

Physical Properties
Molecular Weight: 409.551 g/mol	logS: -5.97405	SlogP: 3.6589	Reactive groups: 0

Topological Properties
Globularity: 0.0857094	Sterimol/B1: 2.4958	Sterimol/B2: 3.39566	Sterimol/B3: 6.30961
Sterimol/B4: 8.69155	Sterimol/L: 18.3762

Surface and Volume Properties
Accessible surface: 666.306	Positive charged surface: 327.667	Negative charged surface: 338.639	Volume: 360.75
Hydrophobic surface: 371.109	Hydrophilic surface: 295.197

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01883992
IBS-ZINC04311636