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ENAMINE-ZINC03389671

MMsINC code: MMs01412935

Type: Tautomer
Formula: C₈H₁₄N₂S

SMILES:

s1cccc1C(N(C)C)CN

InChI:

InChI=1/C8H14N2S/c1-10(2)7(6-9)8-4-3-5-11-8/h3-5,7H,6,9H2,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1946 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.28 g/mol	logS: -0.75436	SlogP: 1.405	Reactive groups: 0

Topological Properties
Globularity: 0.200503	Sterimol/B1: 2.27358	Sterimol/B2: 3.60683	Sterimol/B3: 3.8617
Sterimol/B4: 4.57463	Sterimol/L: 10.3233

Surface and Volume Properties
Accessible surface: 358.712	Positive charged surface: 261.229	Negative charged surface: 97.4828	Volume: 172.75
Hydrophobic surface: 306.182	Hydrophilic surface: 52.53

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01412934
ENAMINE-ZINC03389671