MMsINC Database Search


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MMsINC code: MMs00205772

Type: Neutral
Formula: C₁₇H₂₅N₅O₄S

SMILES:

S(CC(=O)NCC1OCCC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCC

InChI:

InChI=1/C17H25N5O4S/c1-4-7-22-13-14(20(2)17(25)21(3)15(13)24)19-16(22)27-10-12(23)18-9-11-6-5-8-26-11/h11H,4-10H2,1-3H3,(H,18,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.17896 kcal/mol

Physical Properties
Molecular Weight: 395.484 g/mol	logS: -3.70804	SlogP: 1.5886	Reactive groups: 0

Topological Properties
Globularity: 0.0267497	Sterimol/B1: 2.026	Sterimol/B2: 3.10941	Sterimol/B3: 3.67209
Sterimol/B4: 10.5025	Sterimol/L: 19.6198

Surface and Volume Properties
Accessible surface: 678.203	Positive charged surface: 528.699	Negative charged surface: 149.505	Volume: 361.25
Hydrophobic surface: 491.166	Hydrophilic surface: 187.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.