MMsINC Database Search


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MMsINC code: MMs00724309

Type: Neutral
Formula: C₁₆H₂₃N₃S

SMILES:

S=C1NN=C(N1CCCC)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H23N3S/c1-5-6-11-19-14(17-18-15(19)20)12-7-9-13(10-8-12)16(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3968 kcal/mol

Physical Properties
Molecular Weight: 289.447 g/mol	logS: -6.12625	SlogP: 3.6359	Reactive groups: 0

Topological Properties
Globularity: 0.0714562	Sterimol/B1: 2.49137	Sterimol/B2: 2.94216	Sterimol/B3: 4.29473
Sterimol/B4: 8.84288	Sterimol/L: 14.5692

Surface and Volume Properties
Accessible surface: 538.657	Positive charged surface: 327.877	Negative charged surface: 210.78	Volume: 299.375
Hydrophobic surface: 331.501	Hydrophilic surface: 207.156

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.