MMsINC Database Search


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MMsINC code: MMs02137306

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCNC1=O)c1ccc(cc1)CC

InChI:

InChI=1/C14H20N2O3S/c1-2-11-6-8-12(9-7-11)20(18,19)16-13-5-3-4-10-15-14(13)17/h6-9,13,16H,2-5,10H2,1H3,(H,15,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8012 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -3.13872	SlogP: 1.19597	Reactive groups: 0

Topological Properties
Globularity: 0.123028	Sterimol/B1: 3.34514	Sterimol/B2: 3.49665	Sterimol/B3: 4.32111
Sterimol/B4: 6.50263	Sterimol/L: 14.0513

Surface and Volume Properties
Accessible surface: 515.101	Positive charged surface: 323.443	Negative charged surface: 191.658	Volume: 275.875
Hydrophobic surface: 355.715	Hydrophilic surface: 159.386

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.