MMsINC Database Search


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MMsINC code: MMs00180150

Type: Neutral
Formula: C₂₁H₂₂N₄O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)CCN2C=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C21H22N4O4S/c26-20(11-14-24-15-22-19-6-2-1-5-18(19)21(24)27)23-16-7-9-17(10-8-16)30(28,29)25-12-3-4-13-25/h1-2,5-10,15H,3-4,11-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4488 kcal/mol

Physical Properties
Molecular Weight: 426.497 g/mol	logS: -4.32603	SlogP: 2.6155	Reactive groups: 0

Topological Properties
Globularity: 0.0334978	Sterimol/B1: 2.573	Sterimol/B2: 3.19967	Sterimol/B3: 4.55312
Sterimol/B4: 6.2944	Sterimol/L: 22.2483

Surface and Volume Properties
Accessible surface: 695.198	Positive charged surface: 437.157	Negative charged surface: 258.041	Volume: 384.875
Hydrophobic surface: 529.603	Hydrophilic surface: 165.595

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.