MMsINC Database Search


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MMsINC code: MMs00626191

Type: Neutral
Formula: C₁₁H₁₅NOS

SMILES:

S=C(N(C)C)c1ccc(OCC)cc1

InChI:

InChI=1/C11H15NOS/c1-4-13-10-7-5-9(6-8-10)11(14)12(2)3/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.956 kcal/mol

Physical Properties
Molecular Weight: 209.313 g/mol	logS: -3.27451	SlogP: 2.3224	Reactive groups: 0

Topological Properties
Globularity: 0.0649053	Sterimol/B1: 3.12287	Sterimol/B2: 3.21776	Sterimol/B3: 4.0768
Sterimol/B4: 4.80434	Sterimol/L: 13.537

Surface and Volume Properties
Accessible surface: 442.829	Positive charged surface: 299.102	Negative charged surface: 143.727	Volume: 214.625
Hydrophobic surface: 351.728	Hydrophilic surface: 91.101

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.