MMsINC Database Search


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MMsINC code: MMs03465987

Type: Neutral
Formula: C₁₁H₁₃NS

SMILES:

s1c2c(C=CN(C)C2CC=C)cc1

InChI:

InChI=1/C11H13NS/c1-3-4-10-11-9(6-8-13-11)5-7-12(10)2/h3,5-8,10H,1,4H2,2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.379 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -2.14957	SlogP: 3.3769	Reactive groups: 0

Topological Properties
Globularity: 0.144875	Sterimol/B1: 2.52682	Sterimol/B2: 2.55275	Sterimol/B3: 4.10663
Sterimol/B4: 6.22684	Sterimol/L: 11.8284

Surface and Volume Properties
Accessible surface: 395.93	Positive charged surface: 223.473	Negative charged surface: 172.457	Volume: 197.5
Hydrophobic surface: 349.757	Hydrophilic surface: 46.173

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