MMsINC Database Search


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MMsINC code: MMs02072356

Type: Neutral
Formula: C₁₈H₂₁N₅O₄S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1nc2c(n1C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H21N5O4S/c1-10-6-7-12(27-5)11(8-10)19-13(24)9-28-17-20-14-15(21(17)2)22(3)18(26)23(4)16(14)25/h6-8H,9H2,1-5H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2907 kcal/mol

Physical Properties
Molecular Weight: 403.463 g/mol	logS: -4.8322	SlogP: 2.46892	Reactive groups: 0

Topological Properties
Globularity: 0.0162513	Sterimol/B1: 2.07776	Sterimol/B2: 2.16189	Sterimol/B3: 3.97808
Sterimol/B4: 8.67709	Sterimol/L: 18.8667

Surface and Volume Properties
Accessible surface: 665.494	Positive charged surface: 486.846	Negative charged surface: 178.647	Volume: 361.5
Hydrophobic surface: 497.885	Hydrophilic surface: 167.609

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