MMsINC Database Search


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MMsINC code: MMs01670963

Type: Neutral
Formula: C₁₅H₁₈N₄OS

SMILES:

s1c2CC(CCc2nc1NC(=O)NCc1ncccc1)C

InChI:

InChI=1/C15H18N4OS/c1-10-5-6-12-13(8-10)21-15(18-12)19-14(20)17-9-11-4-2-3-7-16-11/h2-4,7,10H,5-6,8-9H2,1H3,(H2,17,18,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3358 kcal/mol

Physical Properties
Molecular Weight: 302.402 g/mol	logS: -3.00574	SlogP: 3.25094	Reactive groups: 0

Topological Properties
Globularity: 0.0297842	Sterimol/B1: 3.31732	Sterimol/B2: 3.90933	Sterimol/B3: 3.91354
Sterimol/B4: 4.13435	Sterimol/L: 19.1687

Surface and Volume Properties
Accessible surface: 561.032	Positive charged surface: 396.1	Negative charged surface: 164.932	Volume: 285.625
Hydrophobic surface: 436.281	Hydrophilic surface: 124.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.