MMsINC Database Search


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MMsINC code: MMs01004889

Type: Neutral
Formula: C₂₁H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1[nH]nc(c1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H22N4O3S/c1-16-7-9-18(10-8-16)29(27,28)25-13-11-24(12-14-25)21(26)20-15-19(22-23-20)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3199 kcal/mol

Physical Properties
Molecular Weight: 410.498 g/mol	logS: -4.73982	SlogP: 2.53182	Reactive groups: 0

Topological Properties
Globularity: 0.0680639	Sterimol/B1: 2.45197	Sterimol/B2: 3.06393	Sterimol/B3: 5.24433
Sterimol/B4: 8.17022	Sterimol/L: 20.2598

Surface and Volume Properties
Accessible surface: 670.726	Positive charged surface: 382.71	Negative charged surface: 288.016	Volume: 376.375
Hydrophobic surface: 535.014	Hydrophilic surface: 135.712

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.