MMsINC Database Search


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MMsINC code: MMs02298604

Type: Neutral
Formula: C₁₀H₁₁NOS

SMILES:

S(C#N)c1cc(C(C)C)c(O)cc1

InChI:

InChI=1/C10H11NOS/c1-7(2)9-5-8(13-6-11)3-4-10(9)12/h3-5,7,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8115 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -3.66857	SlogP: 3.08878	Reactive groups: 0

Topological Properties
Globularity: 0.131526	Sterimol/B1: 2.41565	Sterimol/B2: 3.62025	Sterimol/B3: 4.81841
Sterimol/B4: 5.14058	Sterimol/L: 12.3262

Surface and Volume Properties
Accessible surface: 394.25	Positive charged surface: 210.126	Negative charged surface: 184.125	Volume: 188.125
Hydrophobic surface: 234.917	Hydrophilic surface: 159.333

Pharmacophoric Properties
Hydrogen bond donors: 1	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.