MMsINC Database Search


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MMsINC code: MMs00119112

Type: Neutral
Formula: C₁₄H₂₂N₄O₃S

SMILES:

S(CC(O)C)c1nc2N(C)C(=O)NC(=O)c2n1CCC(C)C

InChI:

InChI=1/C14H22N4O3S/c1-8(2)5-6-18-10-11(15-14(18)22-7-9(3)19)17(4)13(21)16-12(10)20/h8-9,19H,5-7H2,1-4H3,(H,16,20,21)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.7148 kcal/mol

Physical Properties
Molecular Weight: 326.421 g/mol	logS: -4.10155	SlogP: 1.9681	Reactive groups: 0

Topological Properties
Globularity: 0.071732	Sterimol/B1: 2.38863	Sterimol/B2: 4.03861	Sterimol/B3: 4.11408
Sterimol/B4: 8.51423	Sterimol/L: 14.3415

Surface and Volume Properties
Accessible surface: 571.616	Positive charged surface: 411.738	Negative charged surface: 159.877	Volume: 304.25
Hydrophobic surface: 317.049	Hydrophilic surface: 254.567

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

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Ions/Tautomers related molecules: no related molecules available.