MMsINC Database Search


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MMsINC code: MMs00211837

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C20H20N4O3S/c1-13-4-5-16(12-14(13)2)19(25)23-17-6-8-18(9-7-17)28(26,27)24-20-21-11-10-15(3)22-20/h4-12H,1-3H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7856 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -5.78254	SlogP: 3.45496	Reactive groups: 0

Topological Properties
Globularity: 0.0451574	Sterimol/B1: 3.06891	Sterimol/B2: 3.87796	Sterimol/B3: 4.33281
Sterimol/B4: 7.54784	Sterimol/L: 19.2877

Surface and Volume Properties
Accessible surface: 661.959	Positive charged surface: 379.063	Negative charged surface: 282.896	Volume: 360.875
Hydrophobic surface: 516.755	Hydrophilic surface: 145.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.