MMsINC Database Search


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MMsINC code: MMs00312308

Type: Neutral
Formula: C₁₈H₂₁N₅O₃S

SMILES:

S(CC(=O)NCc1ccccc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CC

InChI:

InChI=1/C18H21N5O3S/c1-4-23-14-15(21(2)18(26)22(3)16(14)25)20-17(23)27-11-13(24)19-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.49253 kcal/mol

Physical Properties
Molecular Weight: 387.464 g/mol	logS: -4.57915	SlogP: 2.4861	Reactive groups: 0

Topological Properties
Globularity: 0.0328566	Sterimol/B1: 2.51226	Sterimol/B2: 2.93081	Sterimol/B3: 4.50635
Sterimol/B4: 9.03473	Sterimol/L: 19.2112

Surface and Volume Properties
Accessible surface: 666.169	Positive charged surface: 466.038	Negative charged surface: 200.131	Volume: 355.625
Hydrophobic surface: 479.656	Hydrophilic surface: 186.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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.