MMsINC Database Search


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MMsINC code: MMs03232685

Type: Neutral
Formula: C₁₁H₁₃NS

SMILES:

S(C(C#N)c1ccccc1)C(C)C

InChI:

InChI=1/C11H13NS/c1-9(2)13-11(8-12)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.919 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -3.38211	SlogP: 3.48838	Reactive groups: 0

Topological Properties
Globularity: 0.128473	Sterimol/B1: 3.16975	Sterimol/B2: 3.28574	Sterimol/B3: 4.06722
Sterimol/B4: 4.11955	Sterimol/L: 12.8146

Surface and Volume Properties
Accessible surface: 408.302	Positive charged surface: 224.549	Negative charged surface: 183.753	Volume: 199.5
Hydrophobic surface: 295.601	Hydrophilic surface: 112.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.