MMsINC Database Search


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MMsINC code: MMs02710296

Type: Neutral
Formula: C₁₀H₁₅NO₃S

SMILES:

S(=O)(=O)(NCC)c1cc(ccc1OC)C

InChI:

InChI=1/C10H15NO3S/c1-4-11-15(12,13)10-7-8(2)5-6-9(10)14-3/h5-7,11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0607 kcal/mol

Physical Properties
Molecular Weight: 229.3 g/mol	logS: -2.07437	SlogP: 1.30182	Reactive groups: 0

Topological Properties
Globularity: 0.107424	Sterimol/B1: 2.39907	Sterimol/B2: 3.94056	Sterimol/B3: 5.17247
Sterimol/B4: 5.53869	Sterimol/L: 12.3268

Surface and Volume Properties
Accessible surface: 428.059	Positive charged surface: 269.166	Negative charged surface: 158.893	Volume: 211.125
Hydrophobic surface: 320.237	Hydrophilic surface: 107.822

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.