MMsINC Database Search


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MMsINC code: MMs00250236

Type: Neutral
Formula: C₂₀H₂₄N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc2c(n1CC)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H24N4O2S/c1-3-24-19-7-5-4-6-18(19)21-20(24)22-12-14-23(15-13-22)27(25,26)17-10-8-16(2)9-11-17/h4-11H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.066 kcal/mol

Physical Properties
Molecular Weight: 384.504 g/mol	logS: -4.88561	SlogP: 3.14192	Reactive groups: 0

Topological Properties
Globularity: 0.0476985	Sterimol/B1: 2.4591	Sterimol/B2: 3.97703	Sterimol/B3: 4.23892
Sterimol/B4: 7.39475	Sterimol/L: 19.662

Surface and Volume Properties
Accessible surface: 635.644	Positive charged surface: 398.842	Negative charged surface: 236.803	Volume: 365.125
Hydrophobic surface: 528.898	Hydrophilic surface: 106.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.