MMsINC Database Search


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MMsINC code: MMs01278341

Type: Neutral
Formula: C₁₀H₁₅NO₂S

SMILES:

S(=O)(=O)(NCCC)c1cc(ccc1)C

InChI:

InChI=1/C10H15NO2S/c1-3-7-11-14(12,13)10-6-4-5-9(2)8-10/h4-6,8,11H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.19184 kcal/mol

Physical Properties
Molecular Weight: 213.301 g/mol	logS: -2.22576	SlogP: 1.68332	Reactive groups: 0

Topological Properties
Globularity: 0.127261	Sterimol/B1: 2.73915	Sterimol/B2: 2.81719	Sterimol/B3: 4.87488
Sterimol/B4: 6.42991	Sterimol/L: 12.0576

Surface and Volume Properties
Accessible surface: 430.85	Positive charged surface: 256.738	Negative charged surface: 174.112	Volume: 203.875
Hydrophobic surface: 325.562	Hydrophilic surface: 105.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.