MMsINC Database Search


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MMsINC code: MMs02216498

Type: Neutral
Formula: C₁₀H₁₄N₂S

SMILES:

S=C(Nc1ccccc1CC)NC

InChI:

InChI=1/C10H14N2S/c1-3-8-6-4-5-7-9(8)12-10(13)11-2/h4-7H,3H2,1-2H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3796 kcal/mol

Physical Properties
Molecular Weight: 194.302 g/mol	logS: -3.32052	SlogP: 2.16517	Reactive groups: 0

Topological Properties
Globularity: 0.0738555	Sterimol/B1: 2.25817	Sterimol/B2: 2.54255	Sterimol/B3: 3.53615
Sterimol/B4: 7.52527	Sterimol/L: 11.7615

Surface and Volume Properties
Accessible surface: 405.626	Positive charged surface: 268.012	Negative charged surface: 137.614	Volume: 197.875
Hydrophobic surface: 302.909	Hydrophilic surface: 102.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.