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MMsINC code: MMs01491573

Type: Neutral
Formula: C₁₄H₁₆N₄O₃S

SMILES:

S(CC(=O)NC(=O)N)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C14H16N4O3S/c1-8(2)18-12(20)9-5-3-4-6-10(9)16-14(18)22-7-11(19)17-13(15)21/h3-6,8H,7H2,1-2H3,(H3,15,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6769 kcal/mol

Physical Properties
Molecular Weight: 320.373 g/mol	logS: -4.29481	SlogP: 1.4664	Reactive groups: 0

Topological Properties
Globularity: 0.0402231	Sterimol/B1: 2.37251	Sterimol/B2: 2.57668	Sterimol/B3: 4.87669
Sterimol/B4: 9.43491	Sterimol/L: 15.5821

Surface and Volume Properties
Accessible surface: 541.747	Positive charged surface: 334.437	Negative charged surface: 207.31	Volume: 284.5
Hydrophobic surface: 292.616	Hydrophilic surface: 249.131

Pharmacophoric Properties
Hydrogen bond donors: 2	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.