MMsINC Database Search


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MMsINC code: MMs03278491

Type: Neutral
Formula: C₁₀H₁₃NOS

SMILES:

s1cccc1\C=C\C(=O)NCCC

InChI:

InChI=1/C10H13NOS/c1-2-7-11-10(12)6-5-9-4-3-8-13-9/h3-6,8H,2,7H2,1H3,(H,11,12)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.658 kcal/mol

Physical Properties
Molecular Weight: 195.286 g/mol	logS: -2.37248	SlogP: 2.2875	Reactive groups: 0

Topological Properties
Globularity: 0.0116222	Sterimol/B1: 2.37523	Sterimol/B2: 2.37652	Sterimol/B3: 3.5762
Sterimol/B4: 3.6992	Sterimol/L: 15.5947

Surface and Volume Properties
Accessible surface: 428.256	Positive charged surface: 239.811	Negative charged surface: 188.445	Volume: 196.5
Hydrophobic surface: 352.456	Hydrophilic surface: 75.8

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