MMsINC Database Search


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MMsINC code: MMs00416751

Type: Neutral
Formula: C₁₈H₂₀N₄O₂S

SMILES:

S(CC(=O)N1CCNC(=O)C1(C)C)c1nc(ccn1)-c1ccccc1

InChI:

InChI=1/C18H20N4O2S/c1-18(2)16(24)19-10-11-22(18)15(23)12-25-17-20-9-8-14(21-17)13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.214 kcal/mol

Physical Properties
Molecular Weight: 356.45 g/mol	logS: -5.34847	SlogP: 1.9727	Reactive groups: 0

Topological Properties
Globularity: 0.0283473	Sterimol/B1: 2.26238	Sterimol/B2: 2.87033	Sterimol/B3: 4.10437
Sterimol/B4: 6.9318	Sterimol/L: 19.0056

Surface and Volume Properties
Accessible surface: 604.54	Positive charged surface: 382.424	Negative charged surface: 216.994	Volume: 331.5
Hydrophobic surface: 432.705	Hydrophilic surface: 171.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.