MMsINC Database Search


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MMsINC code: MMs02641744

Type: Neutral
Formula: C₂₀H₁₇N₃S

SMILES:

s1cc(c2c1ncnc2N(Cc1ccccc1)C)-c1ccccc1

InChI:

InChI=1/C20H17N3S/c1-23(12-15-8-4-2-5-9-15)19-18-17(16-10-6-3-7-11-16)13-24-20(18)22-14-21-19/h2-11,13-14H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.858 kcal/mol

Physical Properties
Molecular Weight: 331.443 g/mol	logS: -6.98562	SlogP: 5.2611	Reactive groups: 0

Topological Properties
Globularity: 0.168723	Sterimol/B1: 2.12954	Sterimol/B2: 5.16967	Sterimol/B3: 5.38624
Sterimol/B4: 6.48684	Sterimol/L: 14.3118

Surface and Volume Properties
Accessible surface: 526.579	Positive charged surface: 310.704	Negative charged surface: 212.641	Volume: 322.625
Hydrophobic surface: 455.728	Hydrophilic surface: 70.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.