MMsINC Database Search


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MMsINC code: MMs00234150

Type: Neutral
Formula: C₁₉H₁₈N₆O₂S

SMILES:

S(c1nc2N(C)C(=O)NC(=O)c2n1CCCc1ccccc1)c1ncccn1

InChI:

InChI=1/C19H18N6O2S/c1-24-15-14(16(26)23-18(24)27)25(12-5-9-13-7-3-2-4-8-13)19(22-15)28-17-20-10-6-11-21-17/h2-4,6-8,10-11H,5,9,12H2,1H3,(H,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3565 kcal/mol

Physical Properties
Molecular Weight: 394.459 g/mol	logS: -5.77706	SlogP: 3.02307	Reactive groups: 0

Topological Properties
Globularity: 0.0804923	Sterimol/B1: 2.8169	Sterimol/B2: 4.15876	Sterimol/B3: 4.9218
Sterimol/B4: 9.25501	Sterimol/L: 16.0237

Surface and Volume Properties
Accessible surface: 635.678	Positive charged surface: 413.373	Negative charged surface: 222.305	Volume: 355.625
Hydrophobic surface: 473.662	Hydrophilic surface: 162.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.