MMsINC Database Search


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MMsINC code: MMs03316060

Type: Neutral
Formula: C₁₁H₁₇NOS

SMILES:

s1cccc1CC(=O)NC(CCC)C

InChI:

InChI=1/C11H17NOS/c1-3-5-9(2)12-11(13)8-10-6-4-7-14-10/h4,6-7,9H,3,5,8H2,1-2H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1835 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -2.77056	SlogP: 2.59537	Reactive groups: 0

Topological Properties
Globularity: 0.0687823	Sterimol/B1: 2.55884	Sterimol/B2: 2.86231	Sterimol/B3: 3.6009
Sterimol/B4: 6.13075	Sterimol/L: 14.4372

Surface and Volume Properties
Accessible surface: 458.156	Positive charged surface: 286.78	Negative charged surface: 171.377	Volume: 218.375
Hydrophobic surface: 382.756	Hydrophilic surface: 75.4

Pharmacophoric Properties
Hydrogen bond donors: 1	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.