MMsINC Database Search


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MMsINC code: MMs01634804

Type: Neutral
Formula: C₁₆H₁₅N₅OS

SMILES:

S=C(NC(=O)c1ccc(cc1)C)NNc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H15N5OS/c1-10-6-8-11(9-7-10)14(22)19-16(23)21-20-15-17-12-4-2-3-5-13(12)18-15/h2-9H,1H3,(H2,17,18,20)(H2,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0159 kcal/mol

Physical Properties
Molecular Weight: 325.396 g/mol	logS: -5.82944	SlogP: 2.50272	Reactive groups: 0

Topological Properties
Globularity: 0.00178605	Sterimol/B1: 2.33616	Sterimol/B2: 2.44629	Sterimol/B3: 2.51222
Sterimol/B4: 8.47987	Sterimol/L: 18.7771

Surface and Volume Properties
Accessible surface: 583.68	Positive charged surface: 304.268	Negative charged surface: 279.412	Volume: 295.75
Hydrophobic surface: 390.097	Hydrophilic surface: 193.583

Pharmacophoric Properties
Hydrogen bond donors: 5	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.