MMsINC Database Search


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MMsINC code: MMs01079118

Type: Neutral
Formula: C₁₈H₂₃N₅O₃S

SMILES:

S(=O)(=O)(\N=C(\Nc1nc(cc(n1)C)C)/N1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C18H23N5O3S/c1-13-4-6-16(7-5-13)27(24,25)22-18(23-8-10-26-11-9-23)21-17-19-14(2)12-15(3)20-17/h4-7,12H,8-11H2,1-3H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1102 kcal/mol

Physical Properties
Molecular Weight: 389.48 g/mol	logS: -4.3607	SlogP: 1.89086	Reactive groups: 0

Topological Properties
Globularity: 0.069899	Sterimol/B1: 3.57274	Sterimol/B2: 3.96984	Sterimol/B3: 4.42054
Sterimol/B4: 6.75209	Sterimol/L: 17.7658

Surface and Volume Properties
Accessible surface: 617.323	Positive charged surface: 413.108	Negative charged surface: 204.215	Volume: 356.75
Hydrophobic surface: 514.714	Hydrophilic surface: 102.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.