MMsINC Database Search


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MMsINC code: MMs00127841

Type: Neutral
Formula: C₁₅H₁₈N₄O₂S

SMILES:

S(CC(=O)NC(C)C)C=1NC(=O)C(c2ccccc2)=C(N=1)N

InChI:

InChI=1/C15H18N4O2S/c1-9(2)17-11(20)8-22-15-18-13(16)12(14(21)19-15)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,20)(H3,16,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2766 kcal/mol

Physical Properties
Molecular Weight: 318.401 g/mol	logS: -4.36504	SlogP: 1.0575	Reactive groups: 0

Topological Properties
Globularity: 0.037152	Sterimol/B1: 2.43701	Sterimol/B2: 2.50985	Sterimol/B3: 4.3518
Sterimol/B4: 5.78671	Sterimol/L: 18.6464

Surface and Volume Properties
Accessible surface: 579.416	Positive charged surface: 367.868	Negative charged surface: 211.548	Volume: 297
Hydrophobic surface: 322.832	Hydrophilic surface: 256.584

Pharmacophoric Properties
Hydrogen bond donors: 3	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.