MMsINC Database Search


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MMsINC code: MMs02942240

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S=C(Nc1cc2OC(=O)C=C(c2cc1)C)NCCCN1CCCC1=O

InChI:

InChI=1/C18H21N3O3S/c1-12-10-17(23)24-15-11-13(5-6-14(12)15)20-18(25)19-7-3-9-21-8-2-4-16(21)22/h5-6,10-11H,2-4,7-9H2,1H3,(H2,19,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8993 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -4.86223	SlogP: 2.3078	Reactive groups: 0

Topological Properties
Globularity: 0.0221194	Sterimol/B1: 3.29372	Sterimol/B2: 3.51145	Sterimol/B3: 3.52584
Sterimol/B4: 6.32747	Sterimol/L: 20.3249

Surface and Volume Properties
Accessible surface: 631.639	Positive charged surface: 402.278	Negative charged surface: 229.361	Volume: 335
Hydrophobic surface: 433.85	Hydrophilic surface: 197.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.