MMsINC Database Search


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MMsINC code: MMs02422759

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S(O)(=O)(=O)c1c2c(CC3N(C2)CCCC3)ccc1

InChI:

InChI=1/C13H17NO3S/c15-18(16,17)13-6-3-4-10-8-11-5-1-2-7-14(11)9-12(10)13/h3-4,6,11H,1-2,5,7-9H2,(H,15,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3901 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -2.24442	SlogP: 1.54457	Reactive groups: 0

Topological Properties
Globularity: 0.0592989	Sterimol/B1: 2.84655	Sterimol/B2: 3.04715	Sterimol/B3: 3.13552
Sterimol/B4: 6.50905	Sterimol/L: 12.6068

Surface and Volume Properties
Accessible surface: 451.469	Positive charged surface: 282.598	Negative charged surface: 168.871	Volume: 239.75
Hydrophobic surface: 337.21	Hydrophilic surface: 114.259

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.