MMsINC Database Search


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MMsINC code: MMs00871793

Type: Neutral
Formula: C₂₁H₂₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC)c1ccc(cc1)C

InChI:

InChI=1/C21H22N4O2S/c1-4-11-25-21-18(13-16-12-15(3)7-10-19(16)22-21)20(23-25)24-28(26,27)17-8-5-14(2)6-9-17/h5-10,12-13H,4,11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6189 kcal/mol

Physical Properties
Molecular Weight: 394.499 g/mol	logS: -6.83713	SlogP: 4.67854	Reactive groups: 0

Topological Properties
Globularity: 0.107912	Sterimol/B1: 2.08965	Sterimol/B2: 4.62352	Sterimol/B3: 5.02695
Sterimol/B4: 10.2011	Sterimol/L: 17.7272

Surface and Volume Properties
Accessible surface: 651.479	Positive charged surface: 379.845	Negative charged surface: 260.785	Volume: 373.125
Hydrophobic surface: 526.39	Hydrophilic surface: 125.089

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.