MMsINC Database Search


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MMsINC code: MMs02952633

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC)CC)c1ccc(cc1)C

InChI:

InChI=1/C13H20N2O3S/c1-4-14-13(16)10-15(5-2)19(17,18)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3572 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.59935	SlogP: 1.14172	Reactive groups: 0

Topological Properties
Globularity: 0.141739	Sterimol/B1: 2.42613	Sterimol/B2: 2.93174	Sterimol/B3: 4.65756
Sterimol/B4: 9.71574	Sterimol/L: 12.8005

Surface and Volume Properties
Accessible surface: 512.965	Positive charged surface: 336.835	Negative charged surface: 176.13	Volume: 272.25
Hydrophobic surface: 382.846	Hydrophilic surface: 130.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.