MMsINC Database Search


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MMsINC code: MMs03747088

Type: Neutral
Formula: C₁₉H₂₅N₃OS

SMILES:

S\1C=C(N/C/1=N\C(=O)C1CCC(CC1)C(C)(C)C)c1cccnc1

InChI:

InChI=1/C19H25N3OS/c1-19(2,3)15-8-6-13(7-9-15)17(23)22-18-21-16(12-24-18)14-5-4-10-20-11-14/h4-5,10-13,15H,6-9H2,1-3H3,(H,21,22,23)/t13-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8107 kcal/mol

Physical Properties
Molecular Weight: 343.495 g/mol	logS: -5.60944	SlogP: 4.4515	Reactive groups: 0

Topological Properties
Globularity: 0.126896	Sterimol/B1: 3.07917	Sterimol/B2: 3.19877	Sterimol/B3: 5.17029
Sterimol/B4: 7.06159	Sterimol/L: 15.3195

Surface and Volume Properties
Accessible surface: 580.822	Positive charged surface: 373.303	Negative charged surface: 207.519	Volume: 338
Hydrophobic surface: 433.649	Hydrophilic surface: 147.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.