MMsINC Database Search


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MMsINC code: MMs00211369

Type: Neutral
Formula: C₂₀H₂₅N₅O₂S

SMILES:

S(CC(=O)N(C(C)C)C(C)C)c1nnc(n1Cc1occc1)-c1cccnc1

InChI:

InChI=1/C20H25N5O2S/c1-14(2)25(15(3)4)18(26)13-28-20-23-22-19(16-7-5-9-21-11-16)24(20)12-17-8-6-10-27-17/h5-11,14-15H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.371 kcal/mol

Physical Properties
Molecular Weight: 399.519 g/mol	logS: -5.82294	SlogP: 3.9853	Reactive groups: 0

Topological Properties
Globularity: 0.0574044	Sterimol/B1: 2.66025	Sterimol/B2: 3.82856	Sterimol/B3: 4.15549
Sterimol/B4: 8.74932	Sterimol/L: 18.618

Surface and Volume Properties
Accessible surface: 659.407	Positive charged surface: 384.316	Negative charged surface: 275.091	Volume: 380.875
Hydrophobic surface: 469.856	Hydrophilic surface: 189.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.