MMsINC Database Search


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MMsINC code: MMs02284267

Type: Neutral
Formula: C₁₈H₁₈N₄S

SMILES:

S(C)c1nc(N)c2c(n1)nc1c(CCCC1)c2-c1ccccc1

InChI:

InChI=1/C18H18N4S/c1-23-18-21-16(19)15-14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)20-17(15)22-18/h2-4,7-8H,5-6,9-10H2,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5348 kcal/mol

Physical Properties
Molecular Weight: 322.436 g/mol	logS: -7.28381	SlogP: 3.87464	Reactive groups: 0

Topological Properties
Globularity: 0.083765	Sterimol/B1: 3.42934	Sterimol/B2: 3.63211	Sterimol/B3: 3.80222
Sterimol/B4: 8.35934	Sterimol/L: 14.8027

Surface and Volume Properties
Accessible surface: 542.646	Positive charged surface: 344.849	Negative charged surface: 192.609	Volume: 306.125
Hydrophobic surface: 407.361	Hydrophilic surface: 135.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.