MMsINC Database Search


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MMsINC code: MMs02028067

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S1(=O)(=O)CC(CC1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C13H17NO3S/c15-13(8-12-6-7-18(16,17)10-12)14-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7186 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -1.95104	SlogP: 1.394	Reactive groups: 0

Topological Properties
Globularity: 0.058801	Sterimol/B1: 2.59551	Sterimol/B2: 3.56428	Sterimol/B3: 3.83406
Sterimol/B4: 4.16167	Sterimol/L: 15.7736

Surface and Volume Properties
Accessible surface: 499.986	Positive charged surface: 292.727	Negative charged surface: 207.259	Volume: 248.625
Hydrophobic surface: 380.148	Hydrophilic surface: 119.838

Pharmacophoric Properties
Hydrogen bond donors: 1	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.