MMsINC Database Search


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MMsINC code: MMs01028464

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S₂

SMILES:

s1cccc1CNC(=O)C(N1Sc2c(cccc2)C1=O)C

InChI:

InChI=1/C15H14N2O2S2/c1-10(14(18)16-9-11-5-4-8-20-11)17-15(19)12-6-2-3-7-13(12)21-17/h2-8,10H,9H2,1H3,(H,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2492 kcal/mol

Physical Properties
Molecular Weight: 318.421 g/mol	logS: -4.78153	SlogP: 3.1823	Reactive groups: 0

Topological Properties
Globularity: 0.0666259	Sterimol/B1: 2.22662	Sterimol/B2: 2.37292	Sterimol/B3: 5.01695
Sterimol/B4: 5.13219	Sterimol/L: 17.8747

Surface and Volume Properties
Accessible surface: 549.051	Positive charged surface: 270.721	Negative charged surface: 278.329	Volume: 282.875
Hydrophobic surface: 467.46	Hydrophilic surface: 81.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.