MMsINC Database Search


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MMsINC code: MMs00708821

Type: Neutral
Formula: C₁₈H₂₁N₅O₂S

SMILES:

S=C(Nc1ccc(cc1)C(OCC)=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H21N5O2S/c1-2-25-16(24)14-4-6-15(7-5-14)21-18(26)23-12-10-22(11-13-23)17-19-8-3-9-20-17/h3-9H,2,10-13H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.358 kcal/mol

Physical Properties
Molecular Weight: 371.465 g/mol	logS: -4.85991	SlogP: 2.1723	Reactive groups: 0

Topological Properties
Globularity: 0.0351533	Sterimol/B1: 2.05684	Sterimol/B2: 3.61236	Sterimol/B3: 4.3719
Sterimol/B4: 6.33371	Sterimol/L: 21.5279

Surface and Volume Properties
Accessible surface: 649.156	Positive charged surface: 464.502	Negative charged surface: 184.654	Volume: 348
Hydrophobic surface: 494.496	Hydrophilic surface: 154.66

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.