MMsINC Database Search


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MMsINC code: MMs02689189

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC(C(=O)NC1CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C13H18N2O3S/c1-9-3-7-12(8-4-9)19(17,18)15-10(2)13(16)14-11-5-6-11/h3-4,7-8,10-11,15H,5-6H2,1-2H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7028 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -2.74894	SlogP: 0.94042	Reactive groups: 0

Topological Properties
Globularity: 0.069018	Sterimol/B1: 2.46541	Sterimol/B2: 3.01963	Sterimol/B3: 4.148
Sterimol/B4: 7.13976	Sterimol/L: 15.8672

Surface and Volume Properties
Accessible surface: 516.738	Positive charged surface: 294.896	Negative charged surface: 221.842	Volume: 263.75
Hydrophobic surface: 339.099	Hydrophilic surface: 177.639

Pharmacophoric Properties
Hydrogen bond donors: 2	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.