MMsINC Database Search


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MMsINC code: MMs01237830

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)CN2C=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C20H20N4O4S/c25-19(13-23-14-21-18-6-2-1-5-17(18)20(23)26)22-15-7-9-16(10-8-15)29(27,28)24-11-3-4-12-24/h1-2,5-10,14H,3-4,11-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7232 kcal/mol

Physical Properties
Molecular Weight: 412.47 g/mol	logS: -4.44411	SlogP: 2.2254	Reactive groups: 0

Topological Properties
Globularity: 0.0612399	Sterimol/B1: 3.03156	Sterimol/B2: 3.30823	Sterimol/B3: 5.3855
Sterimol/B4: 5.8611	Sterimol/L: 20.1

Surface and Volume Properties
Accessible surface: 666.922	Positive charged surface: 418.33	Negative charged surface: 248.592	Volume: 366.25
Hydrophobic surface: 501.085	Hydrophilic surface: 165.837

Pharmacophoric Properties
Hydrogen bond donors: 1	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.