MMsINC Database Search


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MMsINC code: MMs00468968

Type: Neutral
Formula: C₈H₁₂N₂S

SMILES:

s1cccc1C1NCCNC1

InChI:

InChI=1/C8H12N2S/c1-2-8(11-5-1)7-6-9-3-4-10-7/h1-2,5,7,9-10H,3-4,6H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2352 kcal/mol

Physical Properties
Molecular Weight: 168.264 g/mol	logS: -0.84783	SlogP: 1.0775	Reactive groups: 0

Topological Properties
Globularity: 0.120548	Sterimol/B1: 2.94121	Sterimol/B2: 2.99082	Sterimol/B3: 3.48521
Sterimol/B4: 3.91197	Sterimol/L: 11.4015

Surface and Volume Properties
Accessible surface: 356.268	Positive charged surface: 239.397	Negative charged surface: 116.87	Volume: 165.375
Hydrophobic surface: 308.692	Hydrophilic surface: 47.576

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

MMs00468970
AURORAFEINCHEMIE-ZINC04222980