MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02817414

Type: Neutral
Formula: C₁₈H₁₈N₄S

SMILES:

S(CC)c1nc(N)c2c(n1)nc1c(CCC1)c2-c1ccccc1

InChI:

InChI=1/C18H18N4S/c1-2-23-18-21-16(19)15-14(11-7-4-3-5-8-11)12-9-6-10-13(12)20-17(15)22-18/h3-5,7-8H,2,6,9-10H2,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3818 kcal/mol

Physical Properties
Molecular Weight: 322.436 g/mol	logS: -7.0958	SlogP: 3.87464	Reactive groups: 0

Topological Properties
Globularity: 0.0613673	Sterimol/B1: 3.48397	Sterimol/B2: 3.58275	Sterimol/B3: 5.3417
Sterimol/B4: 6.8256	Sterimol/L: 15.2579

Surface and Volume Properties
Accessible surface: 560.333	Positive charged surface: 365.287	Negative charged surface: 189.306	Volume: 307.625
Hydrophobic surface: 405.225	Hydrophilic surface: 155.108

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.