MMsINC Database Search


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MMsINC code: MMs03107690

Type: Neutral
Formula: C₂₁H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1cc2c(ncnc2N(Cc2occc2)C)cc1)C

InChI:

InChI=1/C21H20N4O3S/c1-25(13-18-7-4-10-28-18)21-19-12-16(8-9-20(19)22-14-23-21)15-5-3-6-17(11-15)24-29(2,26)27/h3-12,14,24H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.539 kcal/mol

Physical Properties
Molecular Weight: 408.482 g/mol	logS: -6.15692	SlogP: 4.1641	Reactive groups: 0

Topological Properties
Globularity: 0.0594216	Sterimol/B1: 2.18861	Sterimol/B2: 5.0656	Sterimol/B3: 5.96101
Sterimol/B4: 6.4193	Sterimol/L: 17.287

Surface and Volume Properties
Accessible surface: 658.062	Positive charged surface: 370.198	Negative charged surface: 273.403	Volume: 370.625
Hydrophobic surface: 495.406	Hydrophilic surface: 162.656

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.