MMsINC Database Search


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MMsINC code: MMs00308129

Type: Neutral
Formula: C₁₁H₁₄N₂OS

SMILES:

S(Cc1cc2CC(Oc2cc1)C)C(N)=N

InChI:

InChI=1/C11H14N2OS/c1-7-4-9-5-8(6-15-11(12)13)2-3-10(9)14-7/h2-3,5,7H,4,6H2,1H3,(H3,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6285 kcal/mol

Physical Properties
Molecular Weight: 222.312 g/mol	logS: -3.44706	SlogP: 2.40304	Reactive groups: 0

Topological Properties
Globularity: 0.0533886	Sterimol/B1: 2.63896	Sterimol/B2: 2.83744	Sterimol/B3: 3.41265
Sterimol/B4: 5.15175	Sterimol/L: 15.2146

Surface and Volume Properties
Accessible surface: 450.556	Positive charged surface: 298.449	Negative charged surface: 152.106	Volume: 215.375
Hydrophobic surface: 257.007	Hydrophilic surface: 193.549

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: no related molecules available.