MMsINC Database Search


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MMsINC code: MMs03210080

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S₂

SMILES:

S(SCC(O)C(=O)C(NC(=O)C)Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C18H20N2O3S2/c1-13(21)20-15(11-14-7-3-2-4-8-14)18(23)16(22)12-24-25-17-9-5-6-10-19-17/h2-10,15-16,22H,11-12H2,1H3,(H,20,21)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.558 kcal/mol

Physical Properties
Molecular Weight: 376.501 g/mol	logS: -4.70131	SlogP: 2.49927	Reactive groups: 1

Topological Properties
Globularity: 0.0651833	Sterimol/B1: 2.19464	Sterimol/B2: 3.27336	Sterimol/B3: 4.40547
Sterimol/B4: 8.85382	Sterimol/L: 17.748

Surface and Volume Properties
Accessible surface: 626.068	Positive charged surface: 343.004	Negative charged surface: 283.064	Volume: 348.375
Hydrophobic surface: 495.487	Hydrophilic surface: 130.581

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

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.