MMsINC Database Search


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MMsINC code: MMs02640137

Type: Neutral
Formula: C₁₉H₂₉N₃OS

SMILES:

S=C1NC(CC(N1CCCC(=O)NCc1ccc(cc1)C)C)(C)C

InChI:

InChI=1/C19H29N3OS/c1-14-7-9-16(10-8-14)13-20-17(23)6-5-11-22-15(2)12-19(3,4)21-18(22)24/h7-10,15H,5-6,11-13H2,1-4H3,(H,20,23)(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3247 kcal/mol

Physical Properties
Molecular Weight: 347.527 g/mol	logS: -4.78224	SlogP: 3.40512	Reactive groups: 0

Topological Properties
Globularity: 0.0398034	Sterimol/B1: 3.69304	Sterimol/B2: 4.3253	Sterimol/B3: 4.35488
Sterimol/B4: 4.91591	Sterimol/L: 20.8303

Surface and Volume Properties
Accessible surface: 661.483	Positive charged surface: 422.827	Negative charged surface: 238.656	Volume: 359.25
Hydrophobic surface: 479.235	Hydrophilic surface: 182.248

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