MMsINC Database Search


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MMsINC code: MMs03426010

Type: Neutral
Formula: C₁₈H₂₁N₅O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1-c1nn(nn1)CC)c1c(cc(cc1C)C)C

InChI:

InChI=1/C18H21N5O2S/c1-5-23-20-18(19-22-23)15-8-6-7-9-16(15)21-26(24,25)17-13(3)10-12(2)11-14(17)4/h6-11,21H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.964 kcal/mol

Physical Properties
Molecular Weight: 371.465 g/mol	logS: -4.69904	SlogP: 3.35246	Reactive groups: 0

Topological Properties
Globularity: 0.183989	Sterimol/B1: 4.34358	Sterimol/B2: 4.67631	Sterimol/B3: 5.30144
Sterimol/B4: 6.39214	Sterimol/L: 15.3534

Surface and Volume Properties
Accessible surface: 590.047	Positive charged surface: 344.95	Negative charged surface: 245.097	Volume: 342.5
Hydrophobic surface: 470.735	Hydrophilic surface: 119.312

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.