MMsINC Database Search


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MMsINC code: MMs01217226

Type: Neutral
Formula: C₁₈H₂₄N₄O₂S

SMILES:

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

InChI:

InChI=1/C18H24N4O2S/c1-12(2)19-17(23)15-7-6-14(24-15)11-25-18-20-13(3)10-16(21-18)22-8-4-5-9-22/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5817 kcal/mol

Physical Properties
Molecular Weight: 360.482 g/mol	logS: -5.48826	SlogP: 3.67512	Reactive groups: 0

Topological Properties
Globularity: 0.078969	Sterimol/B1: 2.23613	Sterimol/B2: 2.51245	Sterimol/B3: 6.25024
Sterimol/B4: 8.5174	Sterimol/L: 18.2335

Surface and Volume Properties
Accessible surface: 676.689	Positive charged surface: 465.573	Negative charged surface: 211.116	Volume: 350
Hydrophobic surface: 505.192	Hydrophilic surface: 171.497

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.