MMsINC Database Search


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MMsINC code: MMs03068679

Type: Neutral
Formula: C₁₀H₁₃NO₂S

SMILES:

s1cccc1CN1CCCC1C(O)=O

InChI:

InChI=1/C10H13NO2S/c12-10(13)9-4-1-5-11(9)7-8-3-2-6-14-8/h2-3,6,9H,1,4-5,7H2,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7155 kcal/mol

Physical Properties
Molecular Weight: 211.285 g/mol	logS: -1.61122	SlogP: 2.0635	Reactive groups: 0

Topological Properties
Globularity: 0.0972108	Sterimol/B1: 2.90142	Sterimol/B2: 3.35148	Sterimol/B3: 3.97379
Sterimol/B4: 4.3656	Sterimol/L: 11.9189

Surface and Volume Properties
Accessible surface: 407.426	Positive charged surface: 246.649	Negative charged surface: 160.777	Volume: 197
Hydrophobic surface: 313.688	Hydrophilic surface: 93.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.