MMsINC Database Search


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MMsINC code: MMs00308998

Type: Neutral
Formula: C₁₈H₂₅N₃O₃S

SMILES:

S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CCO)NCC(C)C

InChI:

InChI=1/C18H25N3O3S/c1-12(2)10-19-18(25)21(6-7-22)11-14-8-13-9-15(24-3)4-5-16(13)20-17(14)23/h4-5,8-9,12,22H,6-7,10-11H2,1-3H3,(H,19,25)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6325 kcal/mol

Physical Properties
Molecular Weight: 363.482 g/mol	logS: -4.16475	SlogP: 1.8555	Reactive groups: 0

Topological Properties
Globularity: 0.077506	Sterimol/B1: 2.44311	Sterimol/B2: 2.81258	Sterimol/B3: 5.50513
Sterimol/B4: 8.15511	Sterimol/L: 18.1914

Surface and Volume Properties
Accessible surface: 620.198	Positive charged surface: 447.474	Negative charged surface: 172.725	Volume: 349.375
Hydrophobic surface: 427.128	Hydrophilic surface: 193.07

Pharmacophoric Properties
Hydrogen bond donors: 3	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.