MMsINC Database Search


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MMsINC code: MMs02601464

Type: Neutral
Formula: C₉H₁₀N₂S

SMILES:

S1CC(N=C1N)c1ccccc1

InChI:

InChI=1/C9H10N2S/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5444 kcal/mol

Physical Properties
Molecular Weight: 178.259 g/mol	logS: -2.92845	SlogP: 1.8847	Reactive groups: 0

Topological Properties
Globularity: 0.106506	Sterimol/B1: 2.84572	Sterimol/B2: 3.15831	Sterimol/B3: 3.40441
Sterimol/B4: 5.03565	Sterimol/L: 11.3014

Surface and Volume Properties
Accessible surface: 371.319	Positive charged surface: 215.712	Negative charged surface: 155.607	Volume: 171.25
Hydrophobic surface: 236.688	Hydrophilic surface: 134.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.