MMsINC Database Search


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MMsINC code: MMs01472175

Type: Neutral
Formula: C₁₈H₂₅N₃O₂S

SMILES:

S(CC(=O)NC(C)(C)C)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C18H25N3O2S/c1-5-6-11-21-16(23)13-9-7-8-10-14(13)19-17(21)24-12-15(22)20-18(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4914 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -5.3317	SlogP: 3.5779	Reactive groups: 0

Topological Properties
Globularity: 0.0542412	Sterimol/B1: 2.47786	Sterimol/B2: 2.53641	Sterimol/B3: 4.61213
Sterimol/B4: 11.914	Sterimol/L: 15.8526

Surface and Volume Properties
Accessible surface: 638.956	Positive charged surface: 428.422	Negative charged surface: 210.534	Volume: 343
Hydrophobic surface: 474.785	Hydrophilic surface: 164.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.