MMsINC Database Search


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MMsINC code: MMs02981818

Type: Neutral
Formula: C₁₅H₂₁N₃OS

SMILES:

S1C(CN=C1N(C(CC)C)C(=O)Nc1ccccc1)C

InChI:

InChI=1/C15H21N3OS/c1-4-11(2)18(15-16-10-12(3)20-15)14(19)17-13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H,17,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2663 kcal/mol

Physical Properties
Molecular Weight: 291.419 g/mol	logS: -4.18436	SlogP: 3.8103	Reactive groups: 0

Topological Properties
Globularity: 0.123724	Sterimol/B1: 2.27182	Sterimol/B2: 2.68754	Sterimol/B3: 6.04423
Sterimol/B4: 7.51467	Sterimol/L: 14.733

Surface and Volume Properties
Accessible surface: 537.097	Positive charged surface: 348.135	Negative charged surface: 188.962	Volume: 290.125
Hydrophobic surface: 429.942	Hydrophilic surface: 107.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.