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MMsINC code: MMs01719948

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S₂

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CCNC(=O)Cc2ccsc2)C1=O

InChI:

InChI=1/C18H16N2O3S2/c21-16(11-14-6-9-24-12-14)19-7-8-20-17(22)15(25-18(20)23)10-13-4-2-1-3-5-13/h1-6,9-10,12H,7-8,11H2,(H,19,21)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4727 kcal/mol

Physical Properties
Molecular Weight: 372.469 g/mol	logS: -4.64036	SlogP: 3.14327	Reactive groups: 0

Topological Properties
Globularity: 0.0430204	Sterimol/B1: 3.22843	Sterimol/B2: 4.24912	Sterimol/B3: 4.64255
Sterimol/B4: 4.95951	Sterimol/L: 20.1634

Surface and Volume Properties
Accessible surface: 627.454	Positive charged surface: 314.156	Negative charged surface: 313.298	Volume: 334
Hydrophobic surface: 479.026	Hydrophilic surface: 148.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.