MMsINC Database Search


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MMsINC code: MMs00226348

Type: Neutral
Formula: C₁₈H₂₂N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C2CCCCC2)cc1

InChI:

InChI=1/C18H22N4O3S/c1-13-11-12-19-18(20-13)22-26(24,25)16-9-7-15(8-10-16)21-17(23)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,21,23)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3392 kcal/mol

Physical Properties
Molecular Weight: 374.465 g/mol	logS: -4.92132	SlogP: 3.10462	Reactive groups: 0

Topological Properties
Globularity: 0.0634668	Sterimol/B1: 2.42101	Sterimol/B2: 2.4853	Sterimol/B3: 5.4052
Sterimol/B4: 8.38104	Sterimol/L: 17.858

Surface and Volume Properties
Accessible surface: 629.332	Positive charged surface: 412.946	Negative charged surface: 216.386	Volume: 341.25
Hydrophobic surface: 489.356	Hydrophilic surface: 139.976

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.