MMsINC Database Search


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MMsINC code: MMs00657112

Type: Neutral
Formula: C₁₈H₂₁N₅O₂S

SMILES:

S(CC(=O)N1CCOCC1)c1nnc(n1CC)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H21N5O2S/c1-2-23-17(14-11-19-15-6-4-3-5-13(14)15)20-21-18(23)26-12-16(24)22-7-9-25-10-8-22/h3-6,11,19H,2,7-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5551 kcal/mol

Physical Properties
Molecular Weight: 371.465 g/mol	logS: -5.16136	SlogP: 2.6636	Reactive groups: 0

Topological Properties
Globularity: 0.0397879	Sterimol/B1: 2.03649	Sterimol/B2: 2.48124	Sterimol/B3: 5.01805
Sterimol/B4: 7.76987	Sterimol/L: 19.184

Surface and Volume Properties
Accessible surface: 631.112	Positive charged surface: 413.663	Negative charged surface: 214.21	Volume: 345.625
Hydrophobic surface: 455.436	Hydrophilic surface: 175.676

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.