MMsINC Database Search


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MMsINC code: MMs00430558

Type: Tautomer
Formula: C₁₇H₂₄N₄S

SMILES:

S(C)c1nnc(n1CC)C1CCCN(C1)Cc1ccccc1

InChI:

InChI=1/C17H24N4S/c1-3-21-16(18-19-17(21)22-2)15-10-7-11-20(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0714 kcal/mol

Physical Properties
Molecular Weight: 316.473 g/mol	logS: -3.78732	SlogP: 3.9323	Reactive groups: 0

Topological Properties
Globularity: 0.0840425	Sterimol/B1: 2.35388	Sterimol/B2: 3.34845	Sterimol/B3: 4.14503
Sterimol/B4: 6.82939	Sterimol/L: 18.2168

Surface and Volume Properties
Accessible surface: 587.48	Positive charged surface: 380.656	Negative charged surface: 206.824	Volume: 320
Hydrophobic surface: 485.5	Hydrophilic surface: 101.98

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00430557
ASINEX-ZINC05001394