MMsINC Database Search


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MMsINC code: MMs02077009

Type: Neutral
Formula: C₁₂H₁₃N₃OS

SMILES:

S(Cc1cccnc1)C=1NC(=O)C(C)=C(N=1)C

InChI:

InChI=1/C12H13N3OS/c1-8-9(2)14-12(15-11(8)16)17-7-10-4-3-5-13-6-10/h3-6H,7H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5439 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -2.54731	SlogP: 2.3609	Reactive groups: 0

Topological Properties
Globularity: 0.0546096	Sterimol/B1: 3.41459	Sterimol/B2: 3.82378	Sterimol/B3: 4.11752
Sterimol/B4: 4.35878	Sterimol/L: 15.3518

Surface and Volume Properties
Accessible surface: 468.321	Positive charged surface: 305.053	Negative charged surface: 163.268	Volume: 230.25
Hydrophobic surface: 331.977	Hydrophilic surface: 136.344

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.