MMsINC Database Search


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MMsINC code: MMs03802214

Type: Neutral
Formula: C₂₀H₂₅N₃S

SMILES:

S=C(Nc1ccc(cc1)C)N\N=C(/CCCCC)\c1ccccc1

InChI:

InChI=1/C20H25N3S/c1-3-4-6-11-19(17-9-7-5-8-10-17)22-23-20(24)21-18-14-12-16(2)13-15-18/h5,7-10,12-15H,3-4,6,11H2,1-2H3,(H2,21,23,24)/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.635 kcal/mol

Physical Properties
Molecular Weight: 339.507 g/mol	logS: -6.99791	SlogP: 5.26602	Reactive groups: 0

Topological Properties
Globularity: 0.0474697	Sterimol/B1: 2.39003	Sterimol/B2: 2.79327	Sterimol/B3: 4.10748
Sterimol/B4: 10.3097	Sterimol/L: 18.5338

Surface and Volume Properties
Accessible surface: 668.657	Positive charged surface: 407.262	Negative charged surface: 261.395	Volume: 354.75
Hydrophobic surface: 553.923	Hydrophilic surface: 114.734

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.