MMsINC Database Search


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MMsINC code: MMs02150450

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NCc2ccccc2C)cc1

InChI:

InChI=1/C20H22N4O2S/c1-14-6-4-5-7-17(14)13-21-18-8-10-19(11-9-18)27(25,26)24-20-22-15(2)12-16(3)23-20/h4-12,21H,13H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7394 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.21638	SlogP: 4.08116	Reactive groups: 0

Topological Properties
Globularity: 0.0701839	Sterimol/B1: 2.80857	Sterimol/B2: 4.67625	Sterimol/B3: 4.86376
Sterimol/B4: 5.88086	Sterimol/L: 18.342

Surface and Volume Properties
Accessible surface: 643.861	Positive charged surface: 363.998	Negative charged surface: 279.863	Volume: 361.375
Hydrophobic surface: 517.857	Hydrophilic surface: 126.004

Pharmacophoric Properties
Hydrogen bond donors: 2	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.