MMsINC Database Search


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MMsINC code: MMs00291895

Type: Neutral
Formula: C₁₅H₂₅N₃O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(N)c(N2CCCCC2)cc1

InChI:

InChI=1/C15H25N3O2S/c1-3-18(4-2)21(19,20)13-8-9-15(14(16)12-13)17-10-6-5-7-11-17/h8-9,12H,3-7,10-11,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9038 kcal/mol

Physical Properties
Molecular Weight: 311.45 g/mol	logS: -2.3553	SlogP: 2.2896	Reactive groups: 0

Topological Properties
Globularity: 0.102658	Sterimol/B1: 2.76232	Sterimol/B2: 2.83151	Sterimol/B3: 5.43712
Sterimol/B4: 5.9409	Sterimol/L: 15.6809

Surface and Volume Properties
Accessible surface: 541.079	Positive charged surface: 385.529	Negative charged surface: 155.549	Volume: 303.125
Hydrophobic surface: 386.654	Hydrophilic surface: 154.425

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.