MMsINC Database Search


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MMsINC code: MMs03039311

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(O)CN1CCNCC1

InChI:

InChI=1/C13H20N2O3S/c1-19(17,18)12-4-2-11(3-5-12)13(16)10-15-8-6-14-7-9-15/h2-5,13-14,16H,6-10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7575 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -1.11026	SlogP: 0.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0795588	Sterimol/B1: 2.34439	Sterimol/B2: 2.94182	Sterimol/B3: 4.51336
Sterimol/B4: 5.34447	Sterimol/L: 15.8809

Surface and Volume Properties
Accessible surface: 505.442	Positive charged surface: 342.781	Negative charged surface: 162.662	Volume: 263.75
Hydrophobic surface: 368.548	Hydrophilic surface: 136.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03039312
PUBCHEM-ZINC03677252