MMsINC Database Search


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MMsINC code: MMs02599479

Type: Neutral
Formula: C₁₄H₂₂N₄S

SMILES:

S\C(=N\N=C/c1ccc(N(CC)CC)cc1)\NCC

InChI:

InChI=1/C14H22N4S/c1-4-15-14(19)17-16-11-12-7-9-13(10-8-12)18(5-2)6-3/h7-11H,4-6H2,1-3H3,(H2,15,17,19)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0443 kcal/mol

Physical Properties
Molecular Weight: 278.424 g/mol	logS: -3.81848	SlogP: 2.762	Reactive groups: 0

Topological Properties
Globularity: 0.0370221	Sterimol/B1: 2.90213	Sterimol/B2: 3.03399	Sterimol/B3: 3.37465
Sterimol/B4: 8.01242	Sterimol/L: 15.657

Surface and Volume Properties
Accessible surface: 552.895	Positive charged surface: 380.182	Negative charged surface: 172.713	Volume: 288
Hydrophobic surface: 358.325	Hydrophilic surface: 194.57

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.