MMsINC Database Search


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MMsINC code: MMs01434838

Type: Neutral
Formula: C₁₇H₂₁N₃O₂S

SMILES:

S1C(CC(=O)Nc2cc(ccc2)CC)C(=O)N=C1N1CCCC1

InChI:

InChI=1/C17H21N3O2S/c1-2-12-6-5-7-13(10-12)18-15(21)11-14-16(22)19-17(23-14)20-8-3-4-9-20/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5965 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -4.75575	SlogP: 2.67137	Reactive groups: 0

Topological Properties
Globularity: 0.0559794	Sterimol/B1: 2.27167	Sterimol/B2: 3.59114	Sterimol/B3: 5.69379
Sterimol/B4: 6.42984	Sterimol/L: 18.4691

Surface and Volume Properties
Accessible surface: 606.998	Positive charged surface: 414.117	Negative charged surface: 192.881	Volume: 315
Hydrophobic surface: 442.484	Hydrophilic surface: 164.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.