MMsINC Database Search


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MMsINC code: MMs00070911

Type: Neutral
Formula: C₁₈H₃₀N₂O₂S

SMILES:

S(=O)(=O)(NC1CC(NC(C1)(C)C)(C)C)c1cc(C)c(cc1C)C

InChI:

InChI=1/C18H30N2O2S/c1-12-8-14(3)16(9-13(12)2)23(21,22)19-15-10-17(4,5)20-18(6,7)11-15/h8-9,15,19-20H,10-11H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1282 kcal/mol

Physical Properties
Molecular Weight: 338.516 g/mol	logS: -3.95933	SlogP: 3.19936	Reactive groups: 0

Topological Properties
Globularity: 0.256334	Sterimol/B1: 2.99879	Sterimol/B2: 4.51349	Sterimol/B3: 5.14426
Sterimol/B4: 6.90474	Sterimol/L: 14.2489

Surface and Volume Properties
Accessible surface: 571.907	Positive charged surface: 362.444	Negative charged surface: 209.463	Volume: 341.5
Hydrophobic surface: 431.893	Hydrophilic surface: 140.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00070912
ASINEX-ZINC00079781