MMsINC Database Search


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MMsINC code: MMs03178700

Type: Neutral
Formula: C₁₅H₁₄N₄OS

SMILES:

S(CC(=O)N)c1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C15H14N4OS/c16-13(20)10-21-15-18-12-7-4-8-17-14(12)19(15)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8364 kcal/mol

Physical Properties
Molecular Weight: 298.37 g/mol	logS: -5.34711	SlogP: 2.3234	Reactive groups: 0

Topological Properties
Globularity: 0.0955391	Sterimol/B1: 2.18031	Sterimol/B2: 2.45275	Sterimol/B3: 4.85216
Sterimol/B4: 9.97582	Sterimol/L: 13.9363

Surface and Volume Properties
Accessible surface: 527.43	Positive charged surface: 336.11	Negative charged surface: 191.32	Volume: 278.625
Hydrophobic surface: 360.537	Hydrophilic surface: 166.893

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.