MMsINC Database Search


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MMsINC code: MMs01529998

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2CCCNc2cc1

InChI:

InChI=1/C13H20N2O2S/c1-3-15(4-2)18(16,17)12-7-8-13-11(10-12)6-5-9-14-13/h7-8,10,14H,3-6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3458 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -2.13496	SlogP: 2.07517	Reactive groups: 0

Topological Properties
Globularity: 0.0917934	Sterimol/B1: 2.43489	Sterimol/B2: 2.56466	Sterimol/B3: 5.2445
Sterimol/B4: 6.63062	Sterimol/L: 13.9741

Surface and Volume Properties
Accessible surface: 477.439	Positive charged surface: 330.215	Negative charged surface: 147.223	Volume: 260.125
Hydrophobic surface: 349.728	Hydrophilic surface: 127.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.