MMsINC Database Search


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MMsINC code: MMs01717892

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S₂

SMILES:

S1\C(=C\c2ccccc2)\C(=O)N(CCNC(=O)c2sccc2C)C1=O

InChI:

InChI=1/C18H16N2O3S2/c1-12-7-10-24-15(12)16(21)19-8-9-20-17(22)14(25-18(20)23)11-13-5-3-2-4-6-13/h2-7,10-11H,8-9H2,1H3,(H,19,21)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9224 kcal/mol

Physical Properties
Molecular Weight: 372.469 g/mol	logS: -4.89228	SlogP: 3.52282	Reactive groups: 0

Topological Properties
Globularity: 0.0344452	Sterimol/B1: 2.34352	Sterimol/B2: 2.56582	Sterimol/B3: 4.69598
Sterimol/B4: 6.03605	Sterimol/L: 20.3161

Surface and Volume Properties
Accessible surface: 617.953	Positive charged surface: 306.05	Negative charged surface: 311.903	Volume: 331.875
Hydrophobic surface: 475.235	Hydrophilic surface: 142.718

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.