MMsINC Database Search


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MMsINC code: MMs02761789

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(cc2)CCC)cc1

InChI:

InChI=1/C20H20N4O3S/c1-2-4-15-5-7-16(8-6-15)19(25)23-17-9-11-18(12-10-17)28(26,27)24-20-21-13-3-14-22-20/h3,5-14H,2,4H2,1H3,(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)=35.9319 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -6.02567	SlogP: 3.48217	Reactive groups: 0

Topological Properties
Globularity: 0.0249183	Sterimol/B1: 3.4527	Sterimol/B2: 3.73387	Sterimol/B3: 4.39635
Sterimol/B4: 6.11273	Sterimol/L: 20.6323

Surface and Volume Properties
Accessible surface: 660.762	Positive charged surface: 402.58	Negative charged surface: 258.182	Volume: 361.375
Hydrophobic surface: 486.797	Hydrophilic surface: 173.965

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.