MMsINC Database Search


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MMsINC code: MMs02681595

Type: Neutral
Formula: C₁₅H₁₈N₄O₂S

SMILES:

S=C1Nc2ncccc2C(=O)N1CC(=O)NC1CCCCC1

InChI:

InChI=1/C15H18N4O2S/c20-12(17-10-5-2-1-3-6-10)9-19-14(21)11-7-4-8-16-13(11)18-15(19)22/h4,7-8,10H,1-3,5-6,9H2,(H,17,20)(H,16,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3913 kcal/mol

Physical Properties
Molecular Weight: 318.401 g/mol	logS: -3.7637	SlogP: 1.6831	Reactive groups: 0

Topological Properties
Globularity: 0.0771842	Sterimol/B1: 2.70445	Sterimol/B2: 2.86073	Sterimol/B3: 4.90152
Sterimol/B4: 6.37117	Sterimol/L: 16.5483

Surface and Volume Properties
Accessible surface: 542.554	Positive charged surface: 360.012	Negative charged surface: 182.543	Volume: 287.625
Hydrophobic surface: 361.773	Hydrophilic surface: 180.781

Pharmacophoric Properties
Hydrogen bond donors: 2	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.