MMsINC Database Search


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MMsINC code: MMs01656138

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

S(CC(=O)N1CC(=O)Nc2c1cccc2)C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C20H18N4O3S/c1-2-23-19(27)13-7-3-4-8-14(13)22-20(23)28-12-18(26)24-11-17(25)21-15-9-5-6-10-16(15)24/h3-10H,2,11-12H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9355 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -5.70188	SlogP: 2.8683	Reactive groups: 0

Topological Properties
Globularity: 0.0294959	Sterimol/B1: 2.0016	Sterimol/B2: 2.57175	Sterimol/B3: 4.14537
Sterimol/B4: 9.34637	Sterimol/L: 17.6647

Surface and Volume Properties
Accessible surface: 626.537	Positive charged surface: 367.439	Negative charged surface: 259.098	Volume: 354.125
Hydrophobic surface: 442.972	Hydrophilic surface: 183.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.