MMsINC Database Search


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MMsINC code: MMs01014054

Type: Neutral
Formula: C₁₇H₁₄N₄OS

SMILES:

S(CC(=O)c1c2c([nH]c1C)cccc2)c1[nH]c2cccnc2n1

InChI:

InChI=1/C17H14N4OS/c1-10-15(11-5-2-3-6-12(11)19-10)14(22)9-23-17-20-13-7-4-8-18-16(13)21-17/h2-8,19H,9H2,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1622 kcal/mol

Physical Properties
Molecular Weight: 322.392 g/mol	logS: -6.10918	SlogP: 3.72262	Reactive groups: 0

Topological Properties
Globularity: 0.0840748	Sterimol/B1: 2.19913	Sterimol/B2: 4.27476	Sterimol/B3: 4.51724
Sterimol/B4: 8.27858	Sterimol/L: 16.8996

Surface and Volume Properties
Accessible surface: 570.874	Positive charged surface: 320.797	Negative charged surface: 245.257	Volume: 295.75
Hydrophobic surface: 403.315	Hydrophilic surface: 167.559

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.