MMsINC Database Search


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MMsINC code: MMs02236108

Type: Neutral
Formula: C₉H₁₁N₃OS

SMILES:

S=C(Nc1ccccc1)NNC(=O)C

InChI:

InChI=1/C9H11N3OS/c1-7(13)11-12-9(14)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)(H2,10,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7608 kcal/mol

Physical Properties
Molecular Weight: 209.273 g/mol	logS: -2.75511	SlogP: 1.0241	Reactive groups: 0

Topological Properties
Globularity: 0.0279504	Sterimol/B1: 2.53923	Sterimol/B2: 2.97894	Sterimol/B3: 3.5901
Sterimol/B4: 5.64153	Sterimol/L: 14.163

Surface and Volume Properties
Accessible surface: 419.215	Positive charged surface: 220.497	Negative charged surface: 198.718	Volume: 194.25
Hydrophobic surface: 267.09	Hydrophilic surface: 152.125

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.