MMsINC Database Search


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MMsINC code: MMs03113584

Type: Neutral
Formula: C₉H₈N₂OS

SMILES:

S=C1NC(=O)CN1c1ccccc1

InChI:

InChI=1/C9H8N2OS/c12-8-6-11(9(13)10-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5651 kcal/mol

Physical Properties
Molecular Weight: 192.242 g/mol	logS: -3.33025	SlogP: 0.9077	Reactive groups: 0

Topological Properties
Globularity: 0.109533	Sterimol/B1: 3.27091	Sterimol/B2: 3.40919	Sterimol/B3: 4.18592
Sterimol/B4: 4.42072	Sterimol/L: 11.829

Surface and Volume Properties
Accessible surface: 373.654	Positive charged surface: 190.158	Negative charged surface: 183.496	Volume: 173.125
Hydrophobic surface: 212.527	Hydrophilic surface: 161.127

Pharmacophoric Properties
Hydrogen bond donors: 1	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.