MMsINC Database Search


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

MMsINC code: MMs00265567

Type: Neutral
Formula: C₁₄H₂₂N₄O₃S

SMILES:

S(CC(O)C)c1nc2N(C)C(=O)NC(=O)c2n1CCCCC

InChI:

InChI=1/C14H22N4O3S/c1-4-5-6-7-18-10-11(15-14(18)22-8-9(2)19)17(3)13(21)16-12(10)20/h9,19H,4-8H2,1-3H3,(H,16,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.1155 kcal/mol

Physical Properties
Molecular Weight: 326.421 g/mol	logS: -4.10155	SlogP: 2.1122	Reactive groups: 0

Topological Properties
Globularity: 0.0648127	Sterimol/B1: 2.62458	Sterimol/B2: 3.7255	Sterimol/B3: 4.19408
Sterimol/B4: 9.0902	Sterimol/L: 14.8247

Surface and Volume Properties
Accessible surface: 584.893	Positive charged surface: 428.024	Negative charged surface: 156.869	Volume: 305.625
Hydrophobic surface: 343.649	Hydrophilic surface: 241.244

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.