MMsINC Database Search


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MMsINC code: MMs01211634

Type: Neutral
Formula: C₁₈H₂₂N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NC1CC1)c1nc(cc(n1)N1CCCC1)C

InChI:

InChI=1/C18H22N4O2S/c1-12-10-16(22-8-2-3-9-22)21-18(19-12)25-11-14-6-7-15(24-14)17(23)20-13-4-5-13/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6463 kcal/mol

Physical Properties
Molecular Weight: 358.466 g/mol	logS: -5.38622	SlogP: 3.42912	Reactive groups: 0

Topological Properties
Globularity: 0.0837276	Sterimol/B1: 2.23366	Sterimol/B2: 2.48286	Sterimol/B3: 6.49685
Sterimol/B4: 8.17919	Sterimol/L: 18.767

Surface and Volume Properties
Accessible surface: 671.291	Positive charged surface: 451.463	Negative charged surface: 219.828	Volume: 345.375
Hydrophobic surface: 488.589	Hydrophilic surface: 182.702

Pharmacophoric Properties
Hydrogen bond donors: 1	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.